Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2856. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\froz en coord\chairTS_OPT_3-21_frozen_coordinate.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ chairTS_OPT_3-21_frozen_coordinate (part2) ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.80234 0.00032 1.31827 C 1.07079 -1.20768 -0.25392 H 1.35855 -2.1288 0.21802 H 0.89687 -1.27443 -1.31055 C 1.07014 1.20817 -0.25358 H 0.89524 1.27503 -1.31003 H 1.35701 2.12955 0.2184 C 1.44007 0.00042 0.3051 H -1.80417 -0.00063 -1.31754 C -1.07064 1.20763 0.25345 H -1.35847 2.12882 -0.21833 H -0.89509 1.27471 1.30976 C -1.06984 -1.2082 0.25374 H -0.8945 -1.27489 1.31013 H -1.35787 -2.12959 -0.21754 C -1.44051 -0.00035 -0.30489 Add virtual bond connecting atoms C10 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and C2 Dist= 4.16D+00. The following ModRedundant input section has been read: B 5 10 D B 2 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.076 estimate D2E/DX2 ! ! R2 R(2,3) 1.0742 estimate D2E/DX2 ! ! R3 R(2,4) 1.0729 estimate D2E/DX2 ! ! R4 R(2,8) 1.3814 estimate D2E/DX2 ! ! R5 R(2,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R6 R(5,6) 1.0729 estimate D2E/DX2 ! ! R7 R(5,7) 1.0742 estimate D2E/DX2 ! ! R8 R(5,8) 1.3812 estimate D2E/DX2 ! ! R9 R(5,10) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,16) 1.076 estimate D2E/DX2 ! ! R11 R(10,11) 1.0743 estimate D2E/DX2 ! ! R12 R(10,12) 1.0729 estimate D2E/DX2 ! ! R13 R(10,16) 1.3812 estimate D2E/DX2 ! ! R14 R(13,14) 1.0729 estimate D2E/DX2 ! ! R15 R(13,15) 1.0743 estimate D2E/DX2 ! ! R16 R(13,16) 1.3814 estimate D2E/DX2 ! ! A1 A(3,2,4) 115.0068 estimate D2E/DX2 ! ! A2 A(3,2,8) 120.0321 estimate D2E/DX2 ! ! A3 A(3,2,13) 99.1525 estimate D2E/DX2 ! ! A4 A(4,2,8) 119.7526 estimate D2E/DX2 ! ! A5 A(4,2,13) 93.9861 estimate D2E/DX2 ! ! A6 A(8,2,13) 99.6094 estimate D2E/DX2 ! ! A7 A(6,5,7) 115.0052 estimate D2E/DX2 ! ! A8 A(6,5,8) 119.7649 estimate D2E/DX2 ! ! A9 A(6,5,10) 93.9178 estimate D2E/DX2 ! ! A10 A(7,5,8) 120.0503 estimate D2E/DX2 ! ! A11 A(7,5,10) 99.1382 estimate D2E/DX2 ! ! A12 A(8,5,10) 99.6245 estimate D2E/DX2 ! ! A13 A(1,8,2) 118.0966 estimate D2E/DX2 ! ! A14 A(1,8,5) 118.1083 estimate D2E/DX2 ! ! A15 A(2,8,5) 121.9672 estimate D2E/DX2 ! ! A16 A(5,10,11) 99.1658 estimate D2E/DX2 ! ! A17 A(5,10,12) 93.8804 estimate D2E/DX2 ! ! A18 A(5,10,16) 99.6499 estimate D2E/DX2 ! ! A19 A(11,10,12) 114.9995 estimate D2E/DX2 ! ! A20 A(11,10,16) 120.0457 estimate D2E/DX2 ! ! A21 A(12,10,16) 119.7673 estimate D2E/DX2 ! ! A22 A(2,13,14) 93.9109 estimate D2E/DX2 ! ! A23 A(2,13,15) 99.1986 estimate D2E/DX2 ! ! A24 A(2,13,16) 99.6459 estimate D2E/DX2 ! ! A25 A(14,13,15) 114.99 estimate D2E/DX2 ! ! A26 A(14,13,16) 119.7582 estimate D2E/DX2 ! ! A27 A(15,13,16) 120.0382 estimate D2E/DX2 ! ! A28 A(9,16,10) 118.1114 estimate D2E/DX2 ! ! A29 A(9,16,13) 118.1017 estimate D2E/DX2 ! ! A30 A(10,16,13) 121.9626 estimate D2E/DX2 ! ! D1 D(3,2,8,1) -14.4236 estimate D2E/DX2 ! ! D2 D(3,2,8,5) -178.7307 estimate D2E/DX2 ! ! D3 D(4,2,8,1) -167.659 estimate D2E/DX2 ! ! D4 D(4,2,8,5) 28.0339 estimate D2E/DX2 ! ! D5 D(13,2,8,1) 92.0886 estimate D2E/DX2 ! ! D6 D(13,2,8,5) -72.2185 estimate D2E/DX2 ! ! D7 D(3,2,13,14) 56.7209 estimate D2E/DX2 ! ! D8 D(3,2,13,15) -59.3851 estimate D2E/DX2 ! ! D9 D(3,2,13,16) 177.8022 estimate D2E/DX2 ! ! D10 D(4,2,13,14) 172.853 estimate D2E/DX2 ! ! D11 D(4,2,13,15) 56.747 estimate D2E/DX2 ! ! D12 D(4,2,13,16) -66.0657 estimate D2E/DX2 ! ! D13 D(8,2,13,14) -66.0602 estimate D2E/DX2 ! ! D14 D(8,2,13,15) 177.8338 estimate D2E/DX2 ! ! D15 D(8,2,13,16) 55.0211 estimate D2E/DX2 ! ! D16 D(6,5,8,1) 167.7177 estimate D2E/DX2 ! ! D17 D(6,5,8,2) -27.977 estimate D2E/DX2 ! ! D18 D(7,5,8,1) 14.4128 estimate D2E/DX2 ! ! D19 D(7,5,8,2) 178.7181 estimate D2E/DX2 ! ! D20 D(10,5,8,1) -92.0982 estimate D2E/DX2 ! ! D21 D(10,5,8,2) 72.2071 estimate D2E/DX2 ! ! D22 D(6,5,10,11) -56.722 estimate D2E/DX2 ! ! D23 D(6,5,10,12) -172.8261 estimate D2E/DX2 ! ! D24 D(6,5,10,16) 66.0898 estimate D2E/DX2 ! ! D25 D(7,5,10,11) 59.3916 estimate D2E/DX2 ! ! D26 D(7,5,10,12) -56.7125 estimate D2E/DX2 ! ! D27 D(7,5,10,16) -177.7966 estimate D2E/DX2 ! ! D28 D(8,5,10,11) -177.8079 estimate D2E/DX2 ! ! D29 D(8,5,10,12) 66.088 estimate D2E/DX2 ! ! D30 D(8,5,10,16) -54.9961 estimate D2E/DX2 ! ! D31 D(5,10,16,9) -92.1746 estimate D2E/DX2 ! ! D32 D(5,10,16,13) 72.1467 estimate D2E/DX2 ! ! D33 D(11,10,16,9) 14.3849 estimate D2E/DX2 ! ! D34 D(11,10,16,13) 178.7062 estimate D2E/DX2 ! ! D35 D(12,10,16,9) 167.6693 estimate D2E/DX2 ! ! D36 D(12,10,16,13) -28.0095 estimate D2E/DX2 ! ! D37 D(2,13,16,9) 92.1588 estimate D2E/DX2 ! ! D38 D(2,13,16,10) -72.1639 estimate D2E/DX2 ! ! D39 D(14,13,16,9) -167.6539 estimate D2E/DX2 ! ! D40 D(14,13,16,10) 28.0234 estimate D2E/DX2 ! ! D41 D(15,13,16,9) -14.435 estimate D2E/DX2 ! ! D42 D(15,13,16,10) -178.7577 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.802340 0.000317 1.318269 2 6 0 1.070789 -1.207680 -0.253921 3 1 0 1.358550 -2.128802 0.218016 4 1 0 0.896873 -1.274429 -1.310545 5 6 0 1.070137 1.208171 -0.253580 6 1 0 0.895241 1.275032 -1.310026 7 1 0 1.357014 2.129545 0.218397 8 6 0 1.440069 0.000418 0.305099 9 1 0 -1.804166 -0.000634 -1.317541 10 6 0 -1.070639 1.207629 0.253449 11 1 0 -1.358466 2.128824 -0.218333 12 1 0 -0.895092 1.274705 1.309761 13 6 0 -1.069836 -1.208204 0.253741 14 1 0 -0.894500 -1.274886 1.310130 15 1 0 -1.357869 -2.129593 -0.217542 16 6 0 -1.440506 -0.000347 -0.304886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.113340 0.000000 3 H 2.437345 1.074242 0.000000 4 H 3.058678 1.072920 1.810966 0.000000 5 C 2.113230 2.415851 3.382451 2.703793 0.000000 6 H 3.058703 2.703708 3.759741 2.549461 1.072911 7 H 2.437549 3.382614 4.258347 3.759844 1.074240 8 C 1.075989 1.381438 2.132558 2.128521 1.381174 9 H 4.467033 3.294483 4.109721 2.986338 3.294668 10 C 3.293243 3.267546 4.127224 3.532392 2.200000 11 H 4.108818 4.127325 5.069512 4.226300 2.597491 12 H 2.983333 3.531576 4.225478 4.071268 2.512088 13 C 3.292892 2.200000 2.597275 2.513826 3.267373 14 H 2.983145 2.512595 2.645396 3.174422 3.531368 15 H 4.108789 2.598005 2.751117 2.647607 4.127612 16 C 3.626387 2.786908 3.555061 2.845694 2.786839 6 7 8 9 10 6 H 0.000000 7 H 1.810941 0.000000 8 C 2.128405 2.132510 0.000000 9 H 2.985662 4.109724 3.627399 0.000000 10 C 2.512705 2.597048 2.786338 2.113285 0.000000 11 H 2.645742 2.750376 3.554700 2.437519 1.074255 12 H 3.173102 2.644581 2.843612 3.058696 1.072898 13 C 3.531764 4.126914 2.786221 2.113385 2.415833 14 H 4.070685 4.225085 2.843712 3.058737 2.703789 15 H 4.226287 5.069604 3.555075 2.437549 3.382511 16 C 2.844752 3.554769 2.944451 1.075974 1.381211 11 12 13 14 15 11 H 0.000000 12 H 1.810885 0.000000 13 C 3.382590 2.703803 0.000000 14 H 3.759881 2.549591 1.072915 0.000000 15 H 4.258417 3.759795 1.074257 1.810806 0.000000 16 C 2.132508 2.128455 1.381441 2.128580 2.132638 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.802340 -0.000317 1.318269 2 6 0 -1.070789 1.207680 -0.253921 3 1 0 -1.358550 2.128802 0.218016 4 1 0 -0.896873 1.274429 -1.310545 5 6 0 -1.070137 -1.208171 -0.253580 6 1 0 -0.895241 -1.275032 -1.310026 7 1 0 -1.357014 -2.129545 0.218397 8 6 0 -1.440069 -0.000418 0.305099 9 1 0 1.804166 0.000634 -1.317541 10 6 0 1.070639 -1.207629 0.253449 11 1 0 1.358466 -2.128824 -0.218333 12 1 0 0.895092 -1.274705 1.309761 13 6 0 1.069836 1.208204 0.253741 14 1 0 0.894500 1.274886 1.310130 15 1 0 1.357869 2.129593 -0.217542 16 6 0 1.440506 0.000347 -0.304886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619626 3.6639869 2.3302808 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7248589516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185147 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03946 -0.94005 -0.87943 Alpha occ. eigenvalues -- -0.75811 -0.74722 -0.65314 -0.63692 -0.60333 Alpha occ. eigenvalues -- -0.57883 -0.52962 -0.51244 -0.50422 -0.49623 Alpha occ. eigenvalues -- -0.47972 -0.30272 -0.30057 Alpha virt. eigenvalues -- 0.15807 0.16895 0.28181 0.28802 0.31317 Alpha virt. eigenvalues -- 0.31966 0.32718 0.32983 0.37700 0.38173 Alpha virt. eigenvalues -- 0.38743 0.38751 0.41747 0.53954 0.53996 Alpha virt. eigenvalues -- 0.58239 0.58628 0.87536 0.88085 0.88572 Alpha virt. eigenvalues -- 0.93209 0.98205 0.99649 1.06223 1.07156 Alpha virt. eigenvalues -- 1.07226 1.08349 1.11643 1.13234 1.18320 Alpha virt. eigenvalues -- 1.24302 1.30013 1.30327 1.31633 1.33881 Alpha virt. eigenvalues -- 1.34738 1.38113 1.40394 1.41090 1.43299 Alpha virt. eigenvalues -- 1.46204 1.51063 1.60778 1.64795 1.65638 Alpha virt. eigenvalues -- 1.75784 1.86352 1.97270 2.23387 2.26194 Alpha virt. eigenvalues -- 2.66253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.464225 -0.040894 -0.002139 0.002196 -0.040901 0.002196 2 C -0.040894 5.304047 0.389700 0.397085 -0.106058 0.000585 3 H -0.002139 0.389700 0.470944 -0.023612 0.003066 -0.000016 4 H 0.002196 0.397085 -0.023612 0.469717 0.000585 0.001815 5 C -0.040901 -0.106058 0.003066 0.000585 5.304264 0.397118 6 H 0.002196 0.000585 -0.000016 0.001815 0.397118 0.469673 7 H -0.002137 0.003064 -0.000058 -0.000016 0.389719 -0.023610 8 C 0.405883 0.441186 -0.046108 -0.051681 0.441420 -0.051681 9 H 0.000003 0.000131 -0.000007 0.000264 0.000132 0.000265 10 C 0.000130 -0.016858 0.000124 0.000321 0.096180 -0.011841 11 H -0.000007 0.000123 0.000000 -0.000005 -0.006567 -0.000246 12 H 0.000267 0.000322 -0.000005 0.000002 -0.011876 0.000524 13 C 0.000133 0.096612 -0.006596 -0.011809 -0.016858 0.000323 14 H 0.000267 -0.011872 -0.000245 0.000522 0.000323 0.000002 15 H -0.000007 -0.006571 -0.000047 -0.000243 0.000124 -0.000005 16 C 0.000026 -0.036262 0.000511 -0.003725 -0.036272 -0.003737 7 8 9 10 11 12 1 H -0.002137 0.405883 0.000003 0.000130 -0.000007 0.000267 2 C 0.003064 0.441186 0.000131 -0.016858 0.000123 0.000322 3 H -0.000058 -0.046108 -0.000007 0.000124 0.000000 -0.000005 4 H -0.000016 -0.051681 0.000264 0.000321 -0.000005 0.000002 5 C 0.389719 0.441420 0.000132 0.096180 -0.006567 -0.011876 6 H -0.023610 -0.051681 0.000265 -0.011841 -0.000246 0.000524 7 H 0.470895 -0.046100 -0.000007 -0.006588 -0.000047 -0.000247 8 C -0.046100 5.272882 0.000025 -0.036331 0.000513 -0.003758 9 H -0.000007 0.000025 0.464183 -0.040889 -0.002138 0.002195 10 C -0.006588 -0.036331 -0.040889 5.304271 0.389716 0.397130 11 H -0.000047 0.000513 -0.002138 0.389716 0.470921 -0.023621 12 H -0.000247 -0.003758 0.002195 0.397130 -0.023621 0.469718 13 C 0.000124 -0.036342 -0.040883 -0.106050 0.003065 0.000586 14 H -0.000005 -0.003752 0.002195 0.000589 -0.000016 0.001814 15 H 0.000000 0.000512 -0.002138 0.003065 -0.000058 -0.000016 16 C 0.000512 -0.038474 0.405885 0.441425 -0.046098 -0.051678 13 14 15 16 1 H 0.000133 0.000267 -0.000007 0.000026 2 C 0.096612 -0.011872 -0.006571 -0.036262 3 H -0.006596 -0.000245 -0.000047 0.000511 4 H -0.011809 0.000522 -0.000243 -0.003725 5 C -0.016858 0.000323 0.000124 -0.036272 6 H 0.000323 0.000002 -0.000005 -0.003737 7 H 0.000124 -0.000005 0.000000 0.000512 8 C -0.036342 -0.003752 0.000512 -0.038474 9 H -0.040883 0.002195 -0.002138 0.405885 10 C -0.106050 0.000589 0.003065 0.441425 11 H 0.003065 -0.000016 -0.000058 -0.046098 12 H 0.000586 0.001814 -0.000016 -0.051678 13 C 5.304012 0.397097 0.389698 0.441198 14 H 0.397097 0.469802 -0.023634 -0.051679 15 H 0.389698 -0.023634 0.470955 -0.046083 16 C 0.441198 -0.051679 -0.046083 5.272720 Mulliken charges: 1 1 H 0.210758 2 C -0.414341 3 H 0.214487 4 H 0.218584 5 C -0.414397 6 H 0.218635 7 H 0.214502 8 C -0.248194 9 H 0.210784 10 C -0.414395 11 H 0.214466 12 H 0.218643 13 C -0.414308 14 H 0.218593 15 H 0.214449 16 C -0.248268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.018731 5 C 0.018740 8 C -0.037436 10 C 0.018715 13 C 0.018734 16 C -0.037484 Electronic spatial extent (au): = 594.6225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0001 Z= 0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9777 YY= -35.6215 ZZ= -36.6079 XY= -0.0023 XZ= -1.9039 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2420 YY= 3.1142 ZZ= 2.1277 XY= -0.0023 XZ= -1.9039 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0124 YYY= -0.0057 ZZZ= -0.0004 XYY= 0.0005 XXY= 0.0100 XXZ= -0.0121 XZZ= -0.0060 YZZ= -0.0003 YYZ= 0.0026 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8919 YYYY= -307.7208 ZZZZ= -87.0978 XXXY= -0.0152 XXXZ= -13.5571 YYYX= -0.0010 YYYZ= -0.0002 ZZZX= -2.5937 ZZZY= -0.0017 XXYY= -116.4038 XXZZ= -78.7463 YYZZ= -68.7621 XXYZ= -0.0027 YYXZ= -4.1278 ZZXY= -0.0037 N-N= 2.277248589516D+02 E-N=-9.937226066332D+02 KE= 2.311159770368D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016169 0.000008867 -0.000004858 2 6 -0.011022544 0.000069933 0.002675961 3 1 0.000008851 -0.000008901 -0.000007118 4 1 -0.000056542 -0.000019685 0.000012401 5 6 -0.010956091 0.000019046 0.002570767 6 1 0.000001894 0.000010715 0.000001375 7 1 0.000018146 -0.000001441 0.000003382 8 6 0.000013698 -0.000081006 -0.000008888 9 1 -0.000000136 0.000005067 -0.000007745 10 6 0.010924940 0.000028752 -0.002580166 11 1 -0.000006805 -0.000005536 -0.000004241 12 1 -0.000010842 0.000005088 0.000005034 13 6 0.011003676 0.000030142 -0.002645311 14 1 0.000007417 0.000000355 -0.000002203 15 1 0.000017933 0.000004582 -0.000021929 16 6 0.000040237 -0.000065977 0.000013537 ------------------------------------------------------------------- Cartesian Forces: Max 0.011022544 RMS 0.003257741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011370095 RMS 0.001703135 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071898 RMS(Int)= 0.00014021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.801755 0.000238 1.318341 2 6 0 1.069592 -1.207641 -0.253632 3 1 0 1.357073 -2.128805 0.218393 4 1 0 0.895628 -1.274409 -1.310247 5 6 0 1.070024 1.208210 -0.253660 6 1 0 0.895082 1.275052 -1.310099 7 1 0 1.357222 2.129542 0.218204 8 6 0 1.439439 0.000386 0.305188 9 1 0 -1.803582 -0.000714 -1.317613 10 6 0 -1.070526 1.207667 0.253529 11 1 0 -1.358675 2.128821 -0.218140 12 1 0 -0.894933 1.274725 1.309834 13 6 0 -1.068639 -1.208165 0.253452 14 1 0 -0.893255 -1.274865 1.309832 15 1 0 -1.356393 -2.129596 -0.217919 16 6 0 -1.439876 -0.000378 -0.304975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.113323 0.000000 3 H 2.437304 1.074242 0.000000 4 H 3.058638 1.072920 1.810984 0.000000 5 C 2.113247 2.415851 3.382440 2.703736 0.000000 6 H 3.058743 2.703764 3.759783 2.549461 1.072911 7 H 2.437590 3.382625 4.258347 3.759803 1.074240 8 C 1.075989 1.381447 2.132551 2.128488 1.381164 9 H 4.466174 3.293002 4.108264 2.984642 3.294101 10 C 3.292676 3.266655 4.126321 3.531552 2.199817 11 H 4.108522 4.126708 5.068849 4.225702 2.597569 12 H 2.982703 3.530712 4.224546 4.070506 2.511969 13 C 3.291411 2.197537 2.594781 2.511551 3.266483 14 H 2.981449 2.510321 2.642807 3.172526 3.530529 15 H 4.107333 2.595512 2.748321 2.645019 4.126708 16 C 3.625372 2.785238 3.553455 2.843995 2.786201 6 7 8 9 10 6 H 0.000000 7 H 1.810922 0.000000 8 C 2.128438 2.132517 0.000000 9 H 2.985032 4.109429 3.626385 0.000000 10 C 2.512586 2.597126 2.785700 2.113301 0.000000 11 H 2.645886 2.750726 3.554370 2.437560 1.074255 12 H 3.173043 2.644725 2.842982 3.058736 1.072898 13 C 3.530900 4.126298 2.784552 2.113368 2.415833 14 H 4.069922 4.224487 2.842013 3.058697 2.703733 15 H 4.225354 5.068941 3.553469 2.437508 3.382500 16 C 2.844121 3.554439 2.943255 1.075974 1.381202 11 12 13 14 15 11 H 0.000000 12 H 1.810867 0.000000 13 C 3.382601 2.703860 0.000000 14 H 3.759840 2.549591 1.072915 0.000000 15 H 4.258417 3.759837 1.074257 1.810824 0.000000 16 C 2.132515 2.128487 1.381451 2.128547 2.132631 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.801755 -0.000230 1.318341 2 6 0 -1.069594 1.207650 -0.253632 3 1 0 -1.357077 2.128813 0.218393 4 1 0 -0.895630 1.274418 -1.310247 5 6 0 -1.070022 -1.208201 -0.253660 6 1 0 -0.895079 -1.275043 -1.310099 7 1 0 -1.357219 -2.129534 0.218204 8 6 0 -1.439439 -0.000379 0.305188 9 1 0 1.803582 0.000727 -1.317613 10 6 0 1.070528 -1.207656 0.253529 11 1 0 1.358678 -2.128808 -0.218140 12 1 0 0.894935 -1.274713 1.309834 13 6 0 1.068637 1.208177 0.253452 14 1 0 0.893253 1.274877 1.309832 15 1 0 1.356390 2.129608 -0.217919 16 6 0 1.439876 0.000390 -0.304975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620282 3.6674158 2.3316503 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7642472921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\frozen coord\chairTS_OPT_3-21_frozen_coordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241804 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000013459 0.000016955 -0.000003259 2 6 -0.011212273 -0.000058356 0.002613717 3 1 0.000051860 -0.000010081 -0.000026836 4 1 0.000026538 -0.000031731 -0.000005923 5 6 -0.010756003 -0.000121160 0.002612194 6 1 -0.000012754 0.000006624 0.000007492 7 1 0.000002084 -0.000001446 0.000015793 8 6 0.000146408 0.000196797 -0.000014688 9 1 0.000002580 0.000013144 -0.000009348 10 6 0.010724882 -0.000111480 -0.002621454 11 1 0.000009203 -0.000005536 -0.000016658 12 1 0.000003831 0.000001035 -0.000001105 13 6 0.011193485 -0.000098004 -0.002583370 14 1 -0.000075911 -0.000011737 0.000016281 15 1 -0.000024936 0.000003386 -0.000002188 16 6 -0.000092453 0.000211591 0.000019354 ------------------------------------------------------------------- Cartesian Forces: Max 0.011212273 RMS 0.003256700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011292425 RMS 0.001685384 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071904 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.801755 0.000396 1.318341 2 6 0 1.070677 -1.207719 -0.254000 3 1 0 1.358758 -2.128798 0.217823 4 1 0 0.896713 -1.274448 -1.310618 5 6 0 1.068940 1.208132 -0.253292 6 1 0 0.893996 1.275012 -1.309729 7 1 0 1.355537 2.129548 0.218774 8 6 0 1.439439 0.000449 0.305187 9 1 0 -1.803582 -0.000554 -1.317613 10 6 0 -1.069442 1.207590 0.253160 11 1 0 -1.356990 2.128827 -0.218710 12 1 0 -0.893848 1.274685 1.309463 13 6 0 -1.069723 -1.208243 0.253821 14 1 0 -0.894341 -1.274905 1.310203 15 1 0 -1.358078 -2.129589 -0.217348 16 6 0 -1.439876 -0.000315 -0.304975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.113356 0.000000 3 H 2.437387 1.074242 0.000000 4 H 3.058718 1.072920 1.810948 0.000000 5 C 2.113214 2.415851 3.382462 2.703850 0.000000 6 H 3.058663 2.703651 3.759700 2.549462 1.072911 7 H 2.437508 3.382604 4.258347 3.759887 1.074240 8 C 1.075989 1.381429 2.132566 2.128554 1.381183 9 H 4.466174 3.293915 4.109426 2.985707 3.293187 10 C 3.291762 3.266655 4.126608 3.531527 2.197537 11 H 4.107361 4.126421 5.068849 4.225367 2.594997 12 H 2.981638 3.530737 4.224880 4.070505 2.509813 13 C 3.292324 2.199817 2.597353 2.513708 3.266483 14 H 2.982514 2.512477 2.645540 3.174363 3.530504 15 H 4.108494 2.598083 2.751467 2.647751 4.126995 16 C 3.625372 2.786269 3.554731 2.845063 2.785170 6 7 8 9 10 6 H 0.000000 7 H 1.810959 0.000000 8 C 2.128373 2.132503 0.000000 9 H 2.983966 4.108266 3.626384 0.000000 10 C 2.510430 2.594555 2.784669 2.113268 0.000000 11 H 2.643154 2.747581 3.553094 2.437477 1.074255 12 H 3.171206 2.641992 2.841913 3.058657 1.072898 13 C 3.530926 4.126011 2.785582 2.113401 2.415833 14 H 4.069922 4.224153 2.843081 3.058776 2.703846 15 H 4.225688 5.068941 3.554744 2.437591 3.382522 16 C 2.843053 3.553163 2.943255 1.075974 1.381221 11 12 13 14 15 11 H 0.000000 12 H 1.810904 0.000000 13 C 3.382580 2.703746 0.000000 14 H 3.759923 2.549591 1.072915 0.000000 15 H 4.258417 3.759754 1.074257 1.810787 0.000000 16 C 2.132501 2.128422 1.381432 2.128612 2.132646 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.801755 -0.000410 1.318341 2 6 0 -1.070679 1.207707 -0.254000 3 1 0 -1.358762 2.128785 0.217823 4 1 0 -0.896716 1.274436 -1.310618 5 6 0 -1.068937 -1.208144 -0.253292 6 1 0 -0.893994 -1.275024 -1.309729 7 1 0 -1.355533 -2.129561 0.218774 8 6 0 -1.439439 -0.000462 0.305187 9 1 0 1.803582 0.000547 -1.317613 10 6 0 1.069445 -1.207598 0.253160 11 1 0 1.356994 -2.128835 -0.218710 12 1 0 0.893850 -1.274694 1.309463 13 6 0 1.069721 1.208235 0.253821 14 1 0 0.894338 1.274897 1.310203 15 1 0 1.358073 2.129582 -0.217348 16 6 0 1.439876 0.000308 -0.304975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620279 3.6674161 2.3316506 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7642533313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\frozen coord\chairTS_OPT_3-21_frozen_coordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241067 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000013412 0.000000786 -0.000003251 2 6 -0.010822676 0.000210237 0.002717421 3 1 -0.000007199 -0.000008900 0.000005308 4 1 -0.000071199 -0.000015588 0.000018498 5 6 -0.011145427 0.000147054 0.002508430 6 1 0.000085145 0.000022809 -0.000017038 7 1 0.000061127 -0.000000230 -0.000016334 8 6 0.000146697 -0.000358577 -0.000014863 9 1 0.000002580 -0.000003004 -0.000009334 10 6 0.011114205 0.000156832 -0.002518013 11 1 -0.000049677 -0.000004345 0.000015477 12 1 -0.000094269 0.000017148 0.000023529 13 6 0.010803708 0.000170228 -0.002686578 14 1 0.000022069 0.000004413 -0.000008335 15 1 0.000033938 0.000004584 -0.000034375 16 6 -0.000092433 -0.000343445 0.000019459 ------------------------------------------------------------------- Cartesian Forces: Max 0.011145427 RMS 0.003257240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011208148 RMS 0.001685685 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04993 0.00790 0.01524 0.01791 0.02377 Eigenvalues --- 0.02414 0.03566 0.04672 0.06019 0.06104 Eigenvalues --- 0.06212 0.06347 0.06739 0.07183 0.07292 Eigenvalues --- 0.07920 0.07990 0.07998 0.08308 0.08369 Eigenvalues --- 0.08961 0.09375 0.11170 0.13942 0.15171 Eigenvalues --- 0.15473 0.16910 0.22055 0.36483 0.36485 Eigenvalues --- 0.36697 0.36698 0.36699 0.36700 0.36864 Eigenvalues --- 0.36864 0.36865 0.36867 0.44550 0.48154 Eigenvalues --- 0.48862 0.48882 Eigenvectors required to have negative eigenvalues: R9 R5 A6 A24 A12 1 -0.62165 0.61013 -0.11288 -0.11283 0.11102 A18 R4 R16 R8 R13 1 0.11101 -0.09020 -0.09018 0.08966 0.08966 RFO step: Lambda0=5.554602292D-08 Lambda=-6.93337659D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03285575 RMS(Int)= 0.00117350 Iteration 2 RMS(Cart)= 0.00155706 RMS(Int)= 0.00018786 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00018786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00014 0.00014 2.03346 R2 2.03002 0.00001 0.00000 0.00058 0.00058 2.03060 R3 2.02752 0.00000 0.00000 0.00013 0.00013 2.02766 R4 2.61054 -0.00005 0.00000 0.00185 0.00185 2.61239 R5 4.15740 -0.01137 0.00000 -0.20935 -0.20935 3.94805 R6 2.02751 0.00000 0.00000 0.00019 0.00019 2.02770 R7 2.03002 0.00001 0.00000 0.00059 0.00059 2.03061 R8 2.61004 0.00003 0.00000 0.00346 0.00346 2.61350 R9 4.15740 -0.01122 0.00000 -0.20514 -0.20515 3.95225 R10 2.03330 0.00001 0.00000 0.00015 0.00015 2.03344 R11 2.03005 0.00000 0.00000 0.00058 0.00058 2.03063 R12 2.02748 0.00000 0.00000 0.00020 0.00020 2.02768 R13 2.61011 0.00003 0.00000 0.00344 0.00344 2.61355 R14 2.02752 0.00000 0.00000 0.00013 0.00013 2.02765 R15 2.03005 0.00000 0.00000 0.00057 0.00057 2.03062 R16 2.61055 -0.00004 0.00000 0.00185 0.00185 2.61240 A1 2.00725 0.00000 0.00000 -0.00628 -0.00656 2.00069 A2 2.09495 0.00000 0.00000 -0.00747 -0.00771 2.08724 A3 1.73054 0.00000 0.00000 0.00791 0.00785 1.73839 A4 2.09008 0.00001 0.00000 -0.00551 -0.00607 2.08401 A5 1.64037 -0.00007 0.00000 0.01519 0.01520 1.65556 A6 1.73851 0.00005 0.00000 0.01961 0.01983 1.75834 A7 2.00722 0.00000 0.00000 -0.00656 -0.00688 2.00033 A8 2.09029 0.00001 0.00000 -0.00624 -0.00682 2.08347 A9 1.63917 -0.00002 0.00000 0.01719 0.01721 1.65639 A10 2.09527 -0.00001 0.00000 -0.00737 -0.00762 2.08765 A11 1.73029 0.00003 0.00000 0.00885 0.00880 1.73908 A12 1.73877 0.00000 0.00000 0.01884 0.01905 1.75782 A13 2.06117 0.00001 0.00000 0.00277 0.00271 2.06388 A14 2.06138 0.00000 0.00000 0.00287 0.00281 2.06419 A15 2.12873 -0.00002 0.00000 -0.01484 -0.01540 2.11333 A16 1.73077 0.00001 0.00000 0.00870 0.00864 1.73941 A17 1.63852 0.00002 0.00000 0.01744 0.01746 1.65599 A18 1.73922 -0.00003 0.00000 0.01867 0.01887 1.75809 A19 2.00712 0.00000 0.00000 -0.00655 -0.00687 2.00025 A20 2.09519 0.00000 0.00000 -0.00736 -0.00761 2.08758 A21 2.09033 0.00000 0.00000 -0.00624 -0.00682 2.08352 A22 1.63906 0.00000 0.00000 0.01571 0.01572 1.65477 A23 1.73134 -0.00002 0.00000 0.00766 0.00760 1.73894 A24 1.73915 0.00001 0.00000 0.01934 0.01956 1.75871 A25 2.00695 0.00001 0.00000 -0.00618 -0.00645 2.00050 A26 2.09018 0.00000 0.00000 -0.00555 -0.00611 2.08407 A27 2.09506 0.00000 0.00000 -0.00754 -0.00778 2.08729 A28 2.06143 -0.00001 0.00000 0.00287 0.00280 2.06423 A29 2.06126 0.00000 0.00000 0.00275 0.00268 2.06395 A30 2.12865 0.00001 0.00000 -0.01478 -0.01535 2.11330 D1 -0.25174 -0.00001 0.00000 -0.02642 -0.02634 -0.27808 D2 -3.11944 -0.00001 0.00000 0.01162 0.01161 -3.10783 D3 -2.92620 -0.00002 0.00000 0.02179 0.02174 -2.90446 D4 0.48928 -0.00002 0.00000 0.05983 0.05969 0.54897 D5 1.60725 0.00002 0.00000 -0.00667 -0.00668 1.60057 D6 -1.26045 0.00003 0.00000 0.03137 0.03127 -1.22918 D7 0.98997 0.00001 0.00000 0.00300 0.00295 0.99292 D8 -1.03647 0.00000 0.00000 0.00477 0.00483 -1.03163 D9 3.10323 0.00000 0.00000 0.00456 0.00453 3.10776 D10 3.01685 -0.00001 0.00000 0.00105 0.00090 3.01775 D11 0.99042 -0.00001 0.00000 0.00282 0.00278 0.99320 D12 -1.15306 -0.00001 0.00000 0.00261 0.00247 -1.15059 D13 -1.15297 -0.00001 0.00000 0.00259 0.00245 -1.15052 D14 3.10379 -0.00001 0.00000 0.00437 0.00433 3.10812 D15 0.96030 -0.00001 0.00000 0.00416 0.00403 0.96433 D16 2.92723 -0.00001 0.00000 -0.02437 -0.02430 2.90292 D17 -0.48829 -0.00001 0.00000 -0.06243 -0.06227 -0.55056 D18 0.25155 0.00000 0.00000 0.02622 0.02614 0.27769 D19 3.11922 0.00000 0.00000 -0.01184 -0.01183 3.10739 D20 -1.60742 -0.00003 0.00000 0.00579 0.00580 -1.60162 D21 1.26025 -0.00003 0.00000 -0.03227 -0.03217 1.22808 D22 -0.98999 0.00001 0.00000 -0.00186 -0.00181 -0.99180 D23 -3.01639 0.00000 0.00000 -0.00020 -0.00007 -3.01645 D24 1.15348 0.00000 0.00000 -0.00135 -0.00122 1.15226 D25 1.03658 0.00001 0.00000 -0.00356 -0.00360 1.03298 D26 -0.98982 0.00000 0.00000 -0.00190 -0.00186 -0.99168 D27 -3.10314 0.00000 0.00000 -0.00305 -0.00301 -3.10615 D28 -3.10333 0.00000 0.00000 -0.00298 -0.00294 -3.10627 D29 1.15345 0.00000 0.00000 -0.00133 -0.00119 1.15226 D30 -0.95986 0.00000 0.00000 -0.00248 -0.00235 -0.96221 D31 -1.60875 0.00001 0.00000 0.00617 0.00618 -1.60257 D32 1.25920 0.00001 0.00000 -0.03185 -0.03175 1.22744 D33 0.25106 0.00000 0.00000 0.02630 0.02622 0.27728 D34 3.11901 0.00000 0.00000 -0.01172 -0.01171 3.10730 D35 2.92638 0.00000 0.00000 -0.02419 -0.02412 2.90226 D36 -0.48886 0.00000 0.00000 -0.06220 -0.06205 -0.55091 D37 1.60847 -0.00001 0.00000 -0.00699 -0.00700 1.60147 D38 -1.25950 -0.00001 0.00000 0.03101 0.03090 -1.22859 D39 -2.92611 0.00000 0.00000 0.02191 0.02186 -2.90425 D40 0.48910 -0.00001 0.00000 0.05991 0.05976 0.54886 D41 -0.25194 0.00001 0.00000 -0.02624 -0.02617 -0.27811 D42 -3.11991 0.00001 0.00000 0.01175 0.01174 -3.10817 Item Value Threshold Converged? Maximum Force 0.011370 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.102663 0.001800 NO RMS Displacement 0.034331 0.001200 NO Predicted change in Energy=-3.485986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.780829 -0.000617 1.321312 2 6 0 1.016462 -1.203462 -0.242710 3 1 0 1.312478 -2.124954 0.224067 4 1 0 0.856951 -1.269661 -1.301710 5 6 0 1.017014 1.204444 -0.242238 6 1 0 0.859105 1.271185 -1.301465 7 1 0 1.313024 2.125707 0.225004 8 6 0 1.413152 -0.000045 0.310014 9 1 0 -1.782033 -0.001609 -1.320784 10 6 0 -1.017559 1.203910 0.242152 11 1 0 -1.314389 2.124974 -0.224984 12 1 0 -0.859265 1.270865 1.301300 13 6 0 -1.015602 -1.204002 0.242622 14 1 0 -0.855220 -1.270124 1.301491 15 1 0 -1.311628 -2.125716 -0.223730 16 6 0 -1.413384 -0.000827 -0.309852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.115953 0.000000 3 H 2.436413 1.074548 0.000000 4 H 3.056840 1.072990 1.807493 0.000000 5 C 2.116665 2.407906 3.374853 2.696163 0.000000 6 H 3.057125 2.696221 3.750542 2.540847 1.073011 7 H 2.437619 3.374919 4.250662 3.750651 1.074553 8 C 1.076062 1.382419 2.129029 2.125780 1.383004 9 H 4.435613 3.230832 4.058468 2.927893 3.233031 10 C 3.232096 3.188695 4.063341 3.466388 2.091440 11 H 4.060732 4.063455 5.016370 4.171043 2.506614 12 H 2.930387 3.467653 4.172348 4.021857 2.430503 13 C 3.229820 2.089218 2.503688 2.428112 3.188609 14 H 2.925884 2.427384 2.567195 3.115796 3.465811 15 H 4.057893 2.504180 2.662040 2.568581 4.063605 16 C 3.586599 2.712009 3.496758 2.783549 2.713685 6 7 8 9 10 6 H 0.000000 7 H 1.807307 0.000000 8 C 2.125996 2.129806 0.000000 9 H 2.931892 4.061319 3.587299 0.000000 10 C 2.430874 2.506316 2.713387 2.116711 0.000000 11 H 2.571351 2.665669 3.498772 2.437585 1.074562 12 H 3.118843 2.570605 2.785990 3.057125 1.073002 13 C 3.467750 4.063222 2.711623 2.115989 2.407913 14 H 4.021511 4.170345 2.782380 3.056869 2.696182 15 H 4.172834 5.016449 3.496826 2.436523 3.374898 16 C 2.786669 3.498788 2.893707 1.076052 1.383032 11 12 13 14 15 11 H 0.000000 12 H 1.807258 0.000000 13 C 3.374909 2.696332 0.000000 14 H 3.750687 2.540993 1.072986 0.000000 15 H 4.250691 3.750615 1.074557 1.807387 0.000000 16 C 2.129796 2.126043 1.382422 2.125815 2.129067 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.800001 0.000726 1.295052 2 6 0 -1.012718 1.203523 -0.257597 3 1 0 -1.315492 2.125034 0.204788 4 1 0 -0.837694 1.269710 -1.314145 5 6 0 -1.013415 -1.204383 -0.257129 6 1 0 -0.839998 -1.271136 -1.313928 7 1 0 -1.316296 -2.125628 0.205724 8 6 0 -1.417537 0.000130 0.289254 9 1 0 1.801213 0.001506 -1.294526 10 6 0 1.013838 -1.203964 0.257037 11 1 0 1.317432 -2.125047 -0.205695 12 1 0 0.840030 -1.270908 1.313750 13 6 0 1.012013 1.203948 0.257474 14 1 0 0.836128 1.270082 1.313878 15 1 0 1.314897 2.125644 -0.204490 16 6 0 1.417783 0.000748 -0.289107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956757 3.9014965 2.4279351 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5991758038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\frozen coord\chairTS_OPT_3-21_frozen_coordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000000 0.006585 0.000029 Ang= -0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618533849 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000113263 0.000034910 -0.000097324 2 6 -0.006465445 -0.001870236 0.000875618 3 1 0.000515617 -0.000445801 -0.000273508 4 1 0.001023610 -0.000298491 -0.000455453 5 6 -0.006295378 0.001325432 0.001135994 6 1 0.000861378 0.000286553 -0.000423231 7 1 0.000487828 0.000405121 -0.000204030 8 6 0.002945208 0.000561049 0.000765364 9 1 0.000129071 0.000033120 0.000087524 10 6 0.006272008 0.001328802 -0.001144642 11 1 -0.000478244 0.000403299 0.000201520 12 1 -0.000868742 0.000280177 0.000428952 13 6 0.006452840 -0.001889040 -0.000856823 14 1 -0.001056290 -0.000287355 0.000464320 15 1 -0.000493611 -0.000439037 0.000253756 16 6 -0.002916588 0.000571497 -0.000758035 ------------------------------------------------------------------- Cartesian Forces: Max 0.006465445 RMS 0.002055619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003684325 RMS 0.000823674 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04976 0.00816 0.01447 0.01859 0.02388 Eigenvalues --- 0.02438 0.03562 0.04608 0.06029 0.06150 Eigenvalues --- 0.06266 0.06328 0.06899 0.07166 0.07305 Eigenvalues --- 0.07842 0.08001 0.08007 0.08431 0.08450 Eigenvalues --- 0.09092 0.09406 0.11326 0.14187 0.14968 Eigenvalues --- 0.15309 0.16923 0.22067 0.36483 0.36485 Eigenvalues --- 0.36697 0.36698 0.36699 0.36703 0.36864 Eigenvalues --- 0.36865 0.36866 0.36868 0.44416 0.48007 Eigenvalues --- 0.48863 0.49004 Eigenvectors required to have negative eigenvalues: R9 R5 A6 A24 A18 1 -0.62220 0.61109 -0.11251 -0.11246 0.11059 A12 R4 R16 R8 R13 1 0.11059 -0.09034 -0.09033 0.08973 0.08973 RFO step: Lambda0=3.863766737D-10 Lambda=-1.60900161D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01986763 RMS(Int)= 0.00036819 Iteration 2 RMS(Cart)= 0.00026660 RMS(Int)= 0.00026382 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R2 2.03060 0.00041 0.00000 0.00239 0.00239 2.03299 R3 2.02766 0.00032 0.00000 0.00163 0.00163 2.02929 R4 2.61239 0.00287 0.00000 0.01179 0.01179 2.62418 R5 3.94805 -0.00347 0.00000 -0.14560 -0.14560 3.80245 R6 2.02770 0.00031 0.00000 0.00166 0.00166 2.02936 R7 2.03061 0.00039 0.00000 0.00234 0.00234 2.03295 R8 2.61350 0.00223 0.00000 0.01089 0.01089 2.62439 R9 3.95225 -0.00368 0.00000 -0.14627 -0.14627 3.80597 R10 2.03344 -0.00013 0.00000 -0.00054 -0.00054 2.03291 R11 2.03063 0.00039 0.00000 0.00233 0.00233 2.03296 R12 2.02768 0.00031 0.00000 0.00167 0.00167 2.02935 R13 2.61355 0.00223 0.00000 0.01084 0.01085 2.62440 R14 2.02765 0.00032 0.00000 0.00164 0.00164 2.02929 R15 2.03062 0.00040 0.00000 0.00238 0.00238 2.03300 R16 2.61240 0.00288 0.00000 0.01179 0.01179 2.62418 A1 2.00069 -0.00027 0.00000 -0.01296 -0.01352 1.98717 A2 2.08724 0.00010 0.00000 -0.00632 -0.00674 2.08050 A3 1.73839 0.00026 0.00000 0.01289 0.01286 1.75125 A4 2.08401 -0.00025 0.00000 -0.00908 -0.00990 2.07411 A5 1.65556 0.00062 0.00000 0.02450 0.02457 1.68013 A6 1.75834 -0.00002 0.00000 0.01975 0.01986 1.77820 A7 2.00033 -0.00022 0.00000 -0.01239 -0.01293 1.98740 A8 2.08347 -0.00018 0.00000 -0.00861 -0.00941 2.07406 A9 1.65639 0.00045 0.00000 0.02397 0.02403 1.68041 A10 2.08765 0.00002 0.00000 -0.00702 -0.00742 2.08022 A11 1.73908 0.00023 0.00000 0.01271 0.01269 1.75177 A12 1.75782 0.00011 0.00000 0.01968 0.01981 1.77763 A13 2.06388 -0.00008 0.00000 -0.00123 -0.00131 2.06257 A14 2.06419 -0.00014 0.00000 -0.00195 -0.00203 2.06216 A15 2.11333 0.00016 0.00000 -0.00835 -0.00902 2.10431 A16 1.73941 0.00021 0.00000 0.01246 0.01244 1.75185 A17 1.65599 0.00048 0.00000 0.02431 0.02437 1.68036 A18 1.75809 0.00008 0.00000 0.01944 0.01957 1.77766 A19 2.00025 -0.00022 0.00000 -0.01233 -0.01288 1.98737 A20 2.08758 0.00003 0.00000 -0.00699 -0.00739 2.08019 A21 2.08352 -0.00019 0.00000 -0.00862 -0.00942 2.07409 A22 1.65477 0.00067 0.00000 0.02519 0.02526 1.68004 A23 1.73894 0.00024 0.00000 0.01246 0.01243 1.75138 A24 1.75871 -0.00005 0.00000 0.01941 0.01953 1.77824 A25 2.00050 -0.00027 0.00000 -0.01281 -0.01337 1.98713 A26 2.08407 -0.00026 0.00000 -0.00912 -0.00994 2.07413 A27 2.08729 0.00010 0.00000 -0.00639 -0.00680 2.08049 A28 2.06423 -0.00015 0.00000 -0.00198 -0.00206 2.06217 A29 2.06395 -0.00008 0.00000 -0.00126 -0.00135 2.06260 A30 2.11330 0.00018 0.00000 -0.00829 -0.00897 2.10433 D1 -0.27808 -0.00046 0.00000 -0.03312 -0.03299 -0.31107 D2 -3.10783 -0.00022 0.00000 0.00897 0.00904 -3.09879 D3 -2.90446 0.00052 0.00000 0.03151 0.03134 -2.87312 D4 0.54897 0.00077 0.00000 0.07361 0.07336 0.62234 D5 1.60057 -0.00012 0.00000 -0.00696 -0.00693 1.59364 D6 -1.22918 0.00012 0.00000 0.03514 0.03510 -1.19408 D7 0.99292 0.00004 0.00000 -0.00346 -0.00353 0.98939 D8 -1.03163 0.00012 0.00000 0.00174 0.00177 -1.02987 D9 3.10776 -0.00006 0.00000 -0.00192 -0.00195 3.10581 D10 3.01775 -0.00005 0.00000 -0.00889 -0.00906 3.00869 D11 0.99320 0.00003 0.00000 -0.00369 -0.00377 0.98943 D12 -1.15059 -0.00015 0.00000 -0.00735 -0.00748 -1.15807 D13 -1.15052 -0.00015 0.00000 -0.00741 -0.00755 -1.15807 D14 3.10812 -0.00007 0.00000 -0.00222 -0.00226 3.10586 D15 0.96433 -0.00025 0.00000 -0.00587 -0.00597 0.95836 D16 2.90292 -0.00047 0.00000 -0.03062 -0.03047 2.87246 D17 -0.55056 -0.00070 0.00000 -0.07260 -0.07236 -0.62292 D18 0.27769 0.00043 0.00000 0.03296 0.03281 0.31050 D19 3.10739 0.00019 0.00000 -0.00902 -0.00908 3.09831 D20 -1.60162 0.00008 0.00000 0.00731 0.00727 -1.59434 D21 1.22808 -0.00016 0.00000 -0.03467 -0.03462 1.19346 D22 -0.99180 -0.00002 0.00000 0.00334 0.00340 -0.98839 D23 -3.01645 0.00006 0.00000 0.00820 0.00836 -3.00809 D24 1.15226 0.00011 0.00000 0.00636 0.00649 1.15876 D25 1.03298 -0.00010 0.00000 -0.00162 -0.00165 1.03133 D26 -0.99168 -0.00002 0.00000 0.00324 0.00331 -0.98837 D27 -3.10615 0.00003 0.00000 0.00141 0.00144 -3.10471 D28 -3.10627 0.00003 0.00000 0.00152 0.00156 -3.10471 D29 1.15226 0.00011 0.00000 0.00638 0.00652 1.15878 D30 -0.96221 0.00016 0.00000 0.00455 0.00465 -0.95756 D31 -1.60257 0.00010 0.00000 0.00797 0.00794 -1.59464 D32 1.22744 -0.00013 0.00000 -0.03412 -0.03407 1.19337 D33 0.27728 0.00043 0.00000 0.03318 0.03303 0.31031 D34 3.10730 0.00019 0.00000 -0.00892 -0.00898 3.09832 D35 2.90226 -0.00046 0.00000 -0.03021 -0.03006 2.87220 D36 -0.55091 -0.00070 0.00000 -0.07231 -0.07207 -0.62297 D37 1.60147 -0.00015 0.00000 -0.00757 -0.00754 1.59393 D38 -1.22859 0.00010 0.00000 0.03464 0.03460 -1.19399 D39 -2.90425 0.00054 0.00000 0.03150 0.03133 -2.87292 D40 0.54886 0.00078 0.00000 0.07372 0.07348 0.62234 D41 -0.27811 -0.00045 0.00000 -0.03298 -0.03284 -0.31095 D42 -3.10817 -0.00021 0.00000 0.00923 0.00930 -3.09887 Item Value Threshold Converged? Maximum Force 0.003684 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.071666 0.001800 NO RMS Displacement 0.019840 0.001200 NO Predicted change in Energy=-8.684601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.773497 0.000390 1.318284 2 6 0 0.978803 -1.205732 -0.234189 3 1 0 1.288189 -2.126735 0.227770 4 1 0 0.844816 -1.276654 -1.297289 5 6 0 0.979090 1.206438 -0.234179 6 1 0 0.845657 1.277554 -1.297370 7 1 0 1.288500 2.127157 0.228285 8 6 0 1.402420 0.000238 0.308538 9 1 0 -1.773767 -0.000650 -1.318099 10 6 0 -0.979732 1.205905 0.234171 11 1 0 -1.289741 2.126412 -0.228324 12 1 0 -0.846280 1.277190 1.297347 13 6 0 -0.978079 -1.206287 0.234262 14 1 0 -0.843955 -1.277124 1.297352 15 1 0 -1.287060 -2.127471 -0.227613 16 6 0 -1.402422 -0.000566 -0.308456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.120481 0.000000 3 H 2.439141 1.075812 0.000000 4 H 3.055243 1.073855 1.801394 0.000000 5 C 2.120323 2.412170 3.379198 2.704437 0.000000 6 H 3.055107 2.704587 3.756470 2.554208 1.073889 7 H 2.438535 3.379045 4.253892 3.756350 1.075793 8 C 1.075771 1.388657 2.131569 2.126042 1.388765 9 H 4.419683 3.194328 4.035533 2.913005 3.195336 10 C 3.195127 3.141849 4.031128 3.440559 2.014035 11 H 4.036755 4.031069 4.994297 4.156908 2.448261 12 H 2.914427 3.441139 4.157723 4.014233 2.383811 13 C 3.194110 2.012172 2.446066 2.381921 3.141845 14 H 2.912651 2.381840 2.532169 3.095822 3.440517 15 H 4.035418 2.446177 2.615202 2.532389 4.031182 16 C 3.568297 2.669864 3.470954 2.766997 2.670950 6 7 8 9 10 6 H 0.000000 7 H 1.801543 0.000000 8 C 2.126138 2.131479 0.000000 9 H 2.914724 4.036874 3.568490 0.000000 10 C 2.383862 2.448187 2.670920 2.120333 0.000000 11 H 2.534432 2.618362 3.472258 2.438501 1.075797 12 H 3.097614 2.534291 2.768575 3.055105 1.073888 13 C 3.441130 4.031038 2.669831 2.120497 2.412193 14 H 4.014193 4.156850 2.766877 3.055245 2.704482 15 H 4.157770 4.994318 3.471009 2.439141 3.379214 16 C 2.768646 3.472227 2.871903 1.075768 1.388770 11 12 13 14 15 11 H 0.000000 12 H 1.801530 0.000000 13 C 3.379053 2.704658 0.000000 14 H 3.756390 2.554315 1.073856 0.000000 15 H 4.253884 3.756528 1.075815 1.801374 0.000000 16 C 2.131468 2.126161 1.388659 2.126054 2.131565 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.803717 0.000107 1.276586 2 6 0 -0.972752 1.205990 -0.256967 3 1 0 -1.292570 2.127083 0.197648 4 1 0 -0.814018 1.276857 -1.316659 5 6 0 -0.973683 -1.206180 -0.256935 6 1 0 -0.815538 -1.277351 -1.316729 7 1 0 -1.294028 -2.126808 0.198205 8 6 0 -1.409219 0.000143 0.275758 9 1 0 1.803999 0.000155 -1.276448 10 6 0 0.973697 -1.206161 0.256918 11 1 0 1.294150 -2.126759 -0.198219 12 1 0 0.815496 -1.277391 1.316698 13 6 0 0.972686 1.206031 0.256943 14 1 0 0.813853 1.276923 1.316618 15 1 0 1.292589 2.127124 -0.197620 16 6 0 1.409235 0.000188 -0.275730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926008 4.0583880 2.4803051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0625944728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\frozen coord\chairTS_OPT_3-21_frozen_coordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000002 0.004333 0.000104 Ang= 0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619284430 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000031482 -0.000027556 0.000135269 2 6 -0.000469416 -0.000191780 -0.000618940 3 1 0.000562045 0.000115905 0.000006400 4 1 0.000498584 -0.000181642 -0.000375633 5 6 -0.000188438 -0.000135108 -0.000510031 6 1 0.000380656 0.000192166 -0.000321634 7 1 0.000494726 -0.000086742 0.000011493 8 6 0.001546869 0.000314657 0.000793908 9 1 0.000040147 -0.000028509 -0.000140079 10 6 0.000183664 -0.000136020 0.000506381 11 1 -0.000491076 -0.000088269 -0.000011751 12 1 -0.000380214 0.000188389 0.000322226 13 6 0.000464346 -0.000189630 0.000621168 14 1 -0.000499998 -0.000178785 0.000375906 15 1 -0.000556148 0.000116822 -0.000009883 16 6 -0.001554265 0.000316102 -0.000784801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554265 RMS 0.000473572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001479218 RMS 0.000328153 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04944 0.00832 0.01439 0.01973 0.02401 Eigenvalues --- 0.02482 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06404 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08552 Eigenvalues --- 0.09243 0.09590 0.11507 0.14510 0.14758 Eigenvalues --- 0.15117 0.16980 0.22075 0.36484 0.36486 Eigenvalues --- 0.36697 0.36698 0.36699 0.36702 0.36864 Eigenvalues --- 0.36865 0.36866 0.36870 0.44354 0.47934 Eigenvalues --- 0.48863 0.48996 Eigenvectors required to have negative eigenvalues: R9 R5 A6 A24 A18 1 0.62122 -0.61479 0.11225 0.11220 -0.10954 A12 R4 R16 R13 R8 1 -0.10952 0.09058 0.09057 -0.08973 -0.08972 RFO step: Lambda0=1.888114742D-07 Lambda=-8.28088197D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00494431 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R2 2.03299 0.00007 0.00000 0.00009 0.00009 2.03308 R3 2.02929 0.00032 0.00000 0.00080 0.00080 2.03009 R4 2.62418 0.00067 0.00000 0.00072 0.00072 2.62490 R5 3.80245 0.00148 0.00000 0.01754 0.01754 3.82000 R6 2.02936 0.00028 0.00000 0.00071 0.00071 2.03007 R7 2.03295 0.00007 0.00000 0.00011 0.00011 2.03307 R8 2.62439 0.00035 0.00000 0.00052 0.00052 2.62491 R9 3.80597 0.00144 0.00000 0.01407 0.01407 3.82005 R10 2.03291 0.00012 0.00000 0.00032 0.00032 2.03322 R11 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R12 2.02935 0.00028 0.00000 0.00071 0.00071 2.03007 R13 2.62440 0.00035 0.00000 0.00051 0.00051 2.62491 R14 2.02929 0.00032 0.00000 0.00080 0.00080 2.03009 R15 2.03300 0.00006 0.00000 0.00009 0.00009 2.03308 R16 2.62418 0.00066 0.00000 0.00072 0.00072 2.62490 A1 1.98717 -0.00004 0.00000 -0.00076 -0.00078 1.98639 A2 2.08050 -0.00037 0.00000 -0.00348 -0.00349 2.07702 A3 1.75125 0.00031 0.00000 0.00325 0.00325 1.75450 A4 2.07411 0.00005 0.00000 0.00072 0.00071 2.07482 A5 1.68013 0.00028 0.00000 0.00314 0.00314 1.68327 A6 1.77820 0.00008 0.00000 0.00022 0.00022 1.77843 A7 1.98740 -0.00004 0.00000 -0.00088 -0.00088 1.98652 A8 2.07406 0.00010 0.00000 0.00090 0.00090 2.07496 A9 1.68041 0.00017 0.00000 0.00263 0.00263 1.68304 A10 2.08022 -0.00037 0.00000 -0.00326 -0.00327 2.07696 A11 1.75177 0.00027 0.00000 0.00258 0.00258 1.75435 A12 1.77763 0.00013 0.00000 0.00082 0.00082 1.77845 A13 2.06257 0.00013 0.00000 0.00031 0.00031 2.06288 A14 2.06216 0.00019 0.00000 0.00064 0.00064 2.06280 A15 2.10431 -0.00037 0.00000 -0.00159 -0.00159 2.10272 A16 1.75185 0.00026 0.00000 0.00254 0.00254 1.75439 A17 1.68036 0.00017 0.00000 0.00264 0.00264 1.68300 A18 1.77766 0.00013 0.00000 0.00081 0.00081 1.77847 A19 1.98737 -0.00003 0.00000 -0.00085 -0.00086 1.98651 A20 2.08019 -0.00036 0.00000 -0.00325 -0.00325 2.07694 A21 2.07409 0.00009 0.00000 0.00089 0.00088 2.07498 A22 1.68004 0.00028 0.00000 0.00317 0.00317 1.68321 A23 1.75138 0.00031 0.00000 0.00318 0.00318 1.75456 A24 1.77824 0.00008 0.00000 0.00022 0.00022 1.77845 A25 1.98713 -0.00004 0.00000 -0.00073 -0.00074 1.98639 A26 2.07413 0.00005 0.00000 0.00071 0.00071 2.07484 A27 2.08049 -0.00037 0.00000 -0.00349 -0.00349 2.07700 A28 2.06217 0.00019 0.00000 0.00064 0.00063 2.06281 A29 2.06260 0.00013 0.00000 0.00029 0.00029 2.06289 A30 2.10433 -0.00037 0.00000 -0.00160 -0.00160 2.10273 D1 -0.31107 -0.00035 0.00000 -0.00394 -0.00394 -0.31501 D2 -3.09879 -0.00026 0.00000 -0.00208 -0.00208 -3.10087 D3 -2.87312 0.00033 0.00000 0.00287 0.00286 -2.87026 D4 0.62234 0.00042 0.00000 0.00473 0.00473 0.62706 D5 1.59364 -0.00007 0.00000 -0.00128 -0.00128 1.59236 D6 -1.19408 0.00002 0.00000 0.00058 0.00058 -1.19350 D7 0.98939 -0.00011 0.00000 -0.00329 -0.00329 0.98611 D8 -1.02987 -0.00021 0.00000 -0.00400 -0.00401 -1.03388 D9 3.10581 0.00005 0.00000 -0.00149 -0.00149 3.10433 D10 3.00869 -0.00002 0.00000 -0.00260 -0.00259 3.00610 D11 0.98943 -0.00012 0.00000 -0.00331 -0.00331 0.98612 D12 -1.15807 0.00015 0.00000 -0.00080 -0.00079 -1.15886 D13 -1.15807 0.00015 0.00000 -0.00080 -0.00080 -1.15886 D14 3.10586 0.00005 0.00000 -0.00152 -0.00152 3.10434 D15 0.95836 0.00031 0.00000 0.00100 0.00100 0.95936 D16 2.87246 -0.00027 0.00000 -0.00206 -0.00206 2.87039 D17 -0.62292 -0.00037 0.00000 -0.00399 -0.00399 -0.62691 D18 0.31050 0.00031 0.00000 0.00423 0.00423 0.31473 D19 3.09831 0.00021 0.00000 0.00230 0.00230 3.10061 D20 -1.59434 0.00005 0.00000 0.00191 0.00191 -1.59244 D21 1.19346 -0.00006 0.00000 -0.00002 -0.00002 1.19344 D22 -0.98839 0.00011 0.00000 0.00261 0.00261 -0.98579 D23 -3.00809 0.00005 0.00000 0.00228 0.00228 -3.00581 D24 1.15876 -0.00014 0.00000 0.00032 0.00032 1.15907 D25 1.03133 0.00017 0.00000 0.00291 0.00292 1.03425 D26 -0.98837 0.00011 0.00000 0.00259 0.00259 -0.98578 D27 -3.10471 -0.00008 0.00000 0.00062 0.00062 -3.10408 D28 -3.10471 -0.00008 0.00000 0.00063 0.00063 -3.10408 D29 1.15878 -0.00014 0.00000 0.00030 0.00030 1.15908 D30 -0.95756 -0.00033 0.00000 -0.00166 -0.00167 -0.95923 D31 -1.59464 0.00006 0.00000 0.00207 0.00207 -1.59257 D32 1.19337 -0.00005 0.00000 0.00001 0.00002 1.19339 D33 0.31031 0.00031 0.00000 0.00435 0.00434 0.31466 D34 3.09832 0.00021 0.00000 0.00229 0.00229 3.10061 D35 2.87220 -0.00026 0.00000 -0.00191 -0.00191 2.87030 D36 -0.62297 -0.00037 0.00000 -0.00396 -0.00396 -0.62693 D37 1.59393 -0.00008 0.00000 -0.00144 -0.00144 1.59249 D38 -1.19399 0.00002 0.00000 0.00055 0.00055 -1.19345 D39 -2.87292 0.00033 0.00000 0.00274 0.00274 -2.87018 D40 0.62234 0.00043 0.00000 0.00473 0.00472 0.62707 D41 -0.31095 -0.00035 0.00000 -0.00401 -0.00400 -0.31495 D42 -3.09887 -0.00025 0.00000 -0.00202 -0.00202 -3.10089 Item Value Threshold Converged? Maximum Force 0.001479 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015587 0.001800 NO RMS Displacement 0.004945 0.001200 NO Predicted change in Energy=-4.133440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.777853 0.000517 1.318055 2 6 0 0.983263 -1.205554 -0.235420 3 1 0 1.296437 -2.125003 0.227189 4 1 0 0.852414 -1.277865 -1.299243 5 6 0 0.982610 1.206092 -0.235411 6 1 0 0.851548 1.278441 -1.299194 7 1 0 1.295121 2.125663 0.227392 8 6 0 1.407519 0.000380 0.307861 9 1 0 -1.777991 -0.000535 -1.317930 10 6 0 -0.983278 1.205552 0.235412 11 1 0 -1.296348 2.124916 -0.227428 12 1 0 -0.852211 1.278043 1.299185 13 6 0 -0.982570 -1.206102 0.235516 14 1 0 -0.851620 -1.278317 1.299333 15 1 0 -1.295279 -2.125736 -0.227045 16 6 0 -1.407534 -0.000425 -0.307783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121147 0.000000 3 H 2.437127 1.075859 0.000000 4 H 3.056297 1.074276 1.801331 0.000000 5 C 2.121103 2.411646 3.377674 2.705316 0.000000 6 H 3.056325 2.705401 3.756488 2.556307 1.074265 7 H 2.436969 3.377641 4.250667 3.756409 1.075853 8 C 1.075936 1.389038 2.129813 2.127167 1.389040 9 H 4.426335 3.201316 4.043868 2.924201 3.201361 10 C 3.201260 3.146808 4.036058 3.448520 2.021482 11 H 4.043797 4.035929 4.999102 4.164719 2.457224 12 H 2.923981 3.448511 4.164923 4.023709 2.393059 13 C 3.201212 2.021455 2.457300 2.393282 3.146806 14 H 2.924021 2.393231 2.545686 3.107463 3.448496 15 H 4.043814 2.457348 2.631220 2.545796 4.036078 16 C 3.576317 2.678335 3.480156 2.778886 2.678378 6 7 8 9 10 6 H 0.000000 7 H 1.801390 0.000000 8 C 2.127245 2.129774 0.000000 9 H 2.924141 4.043854 3.576405 0.000000 10 C 2.393097 2.457187 2.678357 2.121105 0.000000 11 H 2.545321 2.631078 3.480098 2.436949 1.075855 12 H 3.107148 2.545238 2.778763 3.056324 1.074265 13 C 3.448518 4.035914 2.678313 2.121151 2.411654 14 H 4.023696 4.164689 2.778811 3.056298 2.705340 15 H 4.164947 4.999108 3.480174 2.437113 3.377675 16 C 2.778820 3.480087 2.881587 1.075935 1.389041 11 12 13 14 15 11 H 0.000000 12 H 1.801387 0.000000 13 C 3.377641 2.705432 0.000000 14 H 3.756431 2.556360 1.074277 0.000000 15 H 4.250652 3.756513 1.075860 1.801328 0.000000 16 C 2.129764 2.127254 1.389037 2.127174 2.129804 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.805941 -0.000007 1.279269 2 6 0 -0.977609 1.205815 -0.256675 3 1 0 -1.300460 2.125360 0.199040 4 1 0 -0.823764 1.278070 -1.317420 5 6 0 -0.977622 -1.205831 -0.256619 6 1 0 -0.823604 -1.278237 -1.317318 7 1 0 -1.300322 -2.125307 0.199330 8 6 0 -1.413847 0.000009 0.277321 9 1 0 1.806077 0.000014 -1.279201 10 6 0 0.977625 -1.205823 0.256609 11 1 0 1.300377 -2.125282 -0.199340 12 1 0 0.823564 -1.278256 1.317299 13 6 0 0.977580 1.205831 0.256663 14 1 0 0.823674 1.278103 1.317399 15 1 0 1.300473 2.125369 -0.199040 16 6 0 1.413861 0.000027 -0.277302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930292 4.0289094 2.4702918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7345200409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\frozen coord\chairTS_OPT_3-21_frozen_coordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000631 0.000005 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320426 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000034392 -0.000004055 -0.000048273 2 6 -0.000070641 -0.000243219 -0.000146295 3 1 0.000061490 -0.000096791 0.000016518 4 1 -0.000076567 0.000019595 0.000028020 5 6 -0.000057751 0.000214932 -0.000125737 6 1 -0.000057512 -0.000021566 0.000022640 7 1 0.000069379 0.000103769 0.000003144 8 6 -0.000324243 0.000026984 0.000261849 9 1 0.000037670 -0.000004310 0.000046382 10 6 0.000055864 0.000215692 0.000124589 11 1 -0.000067604 0.000103791 -0.000002732 12 1 0.000056527 -0.000022607 -0.000022384 13 6 0.000069147 -0.000243949 0.000146511 14 1 0.000074504 0.000020629 -0.000028111 15 1 -0.000058774 -0.000097026 -0.000016646 16 6 0.000322903 0.000028130 -0.000259475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324243 RMS 0.000123789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267391 RMS 0.000087686 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04940 0.00822 0.01448 0.01952 0.02399 Eigenvalues --- 0.02407 0.03558 0.04526 0.06034 0.06160 Eigenvalues --- 0.06165 0.06228 0.07042 0.07113 0.07296 Eigenvalues --- 0.07734 0.07998 0.08006 0.08358 0.08554 Eigenvalues --- 0.09252 0.10473 0.11522 0.14744 0.15105 Eigenvalues --- 0.15442 0.16974 0.22075 0.36484 0.36495 Eigenvalues --- 0.36697 0.36698 0.36699 0.36708 0.36864 Eigenvalues --- 0.36865 0.36867 0.36893 0.44386 0.47935 Eigenvalues --- 0.48863 0.48896 Eigenvectors required to have negative eigenvalues: R9 R5 A6 A24 A12 1 -0.62367 0.61231 -0.11326 -0.11323 0.10842 A18 R13 R8 R4 R16 1 0.10842 0.09070 0.09069 -0.08952 -0.08950 RFO step: Lambda0=2.553540178D-09 Lambda=-4.06703657D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083316 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R2 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R3 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R4 2.62490 0.00027 0.00000 0.00050 0.00050 2.62541 R5 3.82000 -0.00026 0.00000 -0.00139 -0.00139 3.81861 R6 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R7 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R8 2.62491 0.00024 0.00000 0.00046 0.00046 2.62537 R9 3.82005 -0.00022 0.00000 -0.00142 -0.00142 3.81863 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R12 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R13 2.62491 0.00024 0.00000 0.00046 0.00046 2.62537 R14 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R15 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R16 2.62490 0.00027 0.00000 0.00051 0.00051 2.62541 A1 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 A2 2.07702 0.00006 0.00000 0.00003 0.00003 2.07705 A3 1.75450 0.00002 0.00000 0.00052 0.00052 1.75502 A4 2.07482 -0.00002 0.00000 0.00019 0.00019 2.07501 A5 1.68327 0.00001 0.00000 -0.00008 -0.00008 1.68319 A6 1.77843 -0.00008 0.00000 -0.00087 -0.00087 1.77756 A7 1.98652 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A8 2.07496 -0.00003 0.00000 0.00007 0.00007 2.07503 A9 1.68304 0.00002 0.00000 0.00010 0.00010 1.68314 A10 2.07696 0.00006 0.00000 0.00014 0.00014 2.07709 A11 1.75435 0.00003 0.00000 0.00059 0.00059 1.75494 A12 1.77845 -0.00008 0.00000 -0.00093 -0.00093 1.77752 A13 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06261 A14 2.06280 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A15 2.10272 0.00013 0.00000 0.00091 0.00091 2.10362 A16 1.75439 0.00002 0.00000 0.00057 0.00057 1.75496 A17 1.68300 0.00002 0.00000 0.00012 0.00012 1.68312 A18 1.77847 -0.00008 0.00000 -0.00094 -0.00094 1.77752 A19 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A20 2.07694 0.00006 0.00000 0.00015 0.00015 2.07709 A21 2.07498 -0.00003 0.00000 0.00006 0.00006 2.07503 A22 1.68321 0.00002 0.00000 -0.00005 -0.00005 1.68316 A23 1.75456 0.00001 0.00000 0.00049 0.00049 1.75505 A24 1.77845 -0.00008 0.00000 -0.00089 -0.00089 1.77757 A25 1.98639 -0.00001 0.00000 0.00005 0.00005 1.98643 A26 2.07484 -0.00003 0.00000 0.00019 0.00019 2.07502 A27 2.07700 0.00006 0.00000 0.00004 0.00004 2.07704 A28 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A29 2.06289 -0.00005 0.00000 -0.00027 -0.00027 2.06261 A30 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 D1 -0.31501 0.00001 0.00000 -0.00006 -0.00006 -0.31507 D2 -3.10087 -0.00009 0.00000 -0.00135 -0.00135 -3.10223 D3 -2.87026 -0.00003 0.00000 -0.00056 -0.00056 -2.87082 D4 0.62706 -0.00013 0.00000 -0.00186 -0.00186 0.62521 D5 1.59236 0.00001 0.00000 0.00001 0.00001 1.59237 D6 -1.19350 -0.00009 0.00000 -0.00129 -0.00129 -1.19479 D7 0.98611 0.00000 0.00000 -0.00045 -0.00045 0.98566 D8 -1.03388 0.00000 0.00000 -0.00059 -0.00059 -1.03447 D9 3.10433 -0.00004 0.00000 -0.00050 -0.00050 3.10383 D10 3.00610 0.00000 0.00000 -0.00032 -0.00032 3.00578 D11 0.98612 0.00000 0.00000 -0.00046 -0.00046 0.98566 D12 -1.15886 -0.00004 0.00000 -0.00037 -0.00037 -1.15923 D13 -1.15886 -0.00004 0.00000 -0.00037 -0.00037 -1.15923 D14 3.10434 -0.00004 0.00000 -0.00051 -0.00051 3.10383 D15 0.95936 -0.00008 0.00000 -0.00042 -0.00042 0.95894 D16 2.87039 0.00002 0.00000 0.00058 0.00058 2.87098 D17 -0.62691 0.00012 0.00000 0.00186 0.00186 -0.62505 D18 0.31473 -0.00001 0.00000 0.00031 0.00031 0.31504 D19 3.10061 0.00009 0.00000 0.00159 0.00159 3.10220 D20 -1.59244 -0.00001 0.00000 0.00014 0.00014 -1.59230 D21 1.19344 0.00009 0.00000 0.00142 0.00142 1.19487 D22 -0.98579 -0.00001 0.00000 -0.00008 -0.00008 -0.98586 D23 -3.00581 -0.00001 0.00000 -0.00019 -0.00019 -3.00600 D24 1.15907 0.00004 0.00000 -0.00004 -0.00004 1.15903 D25 1.03425 -0.00001 0.00000 0.00003 0.00003 1.03427 D26 -0.98578 -0.00001 0.00000 -0.00008 -0.00008 -0.98586 D27 -3.10408 0.00004 0.00000 0.00006 0.00006 -3.10402 D28 -3.10408 0.00004 0.00000 0.00006 0.00006 -3.10402 D29 1.15908 0.00004 0.00000 -0.00005 -0.00005 1.15903 D30 -0.95923 0.00008 0.00000 0.00010 0.00010 -0.95913 D31 -1.59257 -0.00001 0.00000 0.00022 0.00022 -1.59235 D32 1.19339 0.00009 0.00000 0.00145 0.00145 1.19484 D33 0.31466 -0.00001 0.00000 0.00036 0.00036 0.31502 D34 3.10061 0.00009 0.00000 0.00159 0.00159 3.10220 D35 2.87030 0.00002 0.00000 0.00065 0.00065 2.87095 D36 -0.62693 0.00012 0.00000 0.00188 0.00188 -0.62506 D37 1.59249 0.00000 0.00000 -0.00007 -0.00007 1.59242 D38 -1.19345 -0.00010 0.00000 -0.00131 -0.00131 -1.19476 D39 -2.87018 -0.00003 0.00000 -0.00061 -0.00061 -2.87080 D40 0.62707 -0.00013 0.00000 -0.00186 -0.00186 0.62521 D41 -0.31495 0.00001 0.00000 -0.00010 -0.00010 -0.31505 D42 -3.10089 -0.00009 0.00000 -0.00134 -0.00134 -3.10223 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003378 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-2.033238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.776143 0.000610 1.318170 2 6 0 0.982858 -1.206091 -0.235502 3 1 0 1.296738 -2.125419 0.227202 4 1 0 0.851745 -1.278575 -1.299256 5 6 0 0.982163 1.206625 -0.235637 6 1 0 0.850863 1.278877 -1.299376 7 1 0 1.295466 2.126212 0.226941 8 6 0 1.406104 0.000431 0.307948 9 1 0 -1.776203 -0.000443 -1.318082 10 6 0 -0.982842 1.206084 0.235644 11 1 0 -1.296683 2.125470 -0.226971 12 1 0 -0.851559 1.278465 1.299376 13 6 0 -0.982178 -1.206637 0.235607 14 1 0 -0.850997 -1.279015 1.299359 15 1 0 -1.295564 -2.126155 -0.227058 16 6 0 -1.406117 -0.000374 -0.307877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121161 0.000000 3 H 2.437220 1.076002 0.000000 4 H 3.056427 1.074252 1.801454 0.000000 5 C 2.121130 2.412716 3.378712 2.706384 0.000000 6 H 3.056413 2.706348 3.757456 2.557452 1.074245 7 H 2.437214 3.378730 4.251631 3.757491 1.076000 8 C 1.075862 1.389305 2.130192 2.127504 1.389286 9 H 4.423685 3.199684 4.043067 2.922343 3.199575 10 C 3.199536 3.147148 4.036765 3.448936 2.020730 11 H 4.042864 4.036790 5.000216 4.165700 2.457130 12 H 2.922000 3.448761 4.165473 4.024002 2.392480 13 C 3.199645 2.020720 2.457171 2.392541 3.147148 14 H 2.922269 2.392517 2.545326 3.106787 3.448926 15 H 4.043048 2.457192 2.631802 2.545375 4.036773 16 C 3.573627 2.676974 3.479591 2.777512 2.676928 6 7 8 9 10 6 H 0.000000 7 H 1.801470 0.000000 8 C 2.127489 2.130199 0.000000 9 H 2.922069 4.042884 3.573661 0.000000 10 C 2.392501 2.457112 2.676919 2.121131 0.000000 11 H 2.545334 2.631591 3.479509 2.437205 1.076001 12 H 3.106728 2.545292 2.777291 3.056413 1.074244 13 C 3.448767 4.036783 2.676964 2.121162 2.412721 14 H 4.023998 4.165687 2.777477 3.056428 2.706398 15 H 4.165484 5.000217 3.479598 2.437211 3.378714 16 C 2.777321 3.479504 2.878859 1.075861 1.389287 11 12 13 14 15 11 H 0.000000 12 H 1.801468 0.000000 13 C 3.378731 2.706363 0.000000 14 H 3.757504 2.557480 1.074252 0.000000 15 H 4.251625 3.757470 1.076003 1.801453 0.000000 16 C 2.130196 2.127493 1.389305 2.127508 2.130187 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.804105 -0.000078 1.279606 2 6 0 -0.977224 1.206368 -0.256649 3 1 0 -1.300731 2.125794 0.199179 4 1 0 -0.823226 1.278794 -1.317336 5 6 0 -0.977205 -1.206348 -0.256735 6 1 0 -0.823061 -1.278659 -1.317401 7 1 0 -1.300651 -2.125837 0.199006 8 6 0 -1.412409 -0.000023 0.277582 9 1 0 1.804159 -0.000077 -1.279578 10 6 0 0.977201 -1.206350 0.256730 11 1 0 1.300667 -2.125833 -0.199010 12 1 0 0.823033 -1.278673 1.317391 13 6 0 0.977217 1.206371 0.256644 14 1 0 0.823191 1.278808 1.317325 15 1 0 1.300747 2.125791 -0.199181 16 6 0 1.412416 -0.000022 -0.277572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895898 4.0334976 2.4711754 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453822378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\frozen coord\chairTS_OPT_3-21_frozen_coordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000055 0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322325 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004208 -0.000001897 -0.000000044 2 6 -0.000038678 0.000048302 0.000008894 3 1 0.000017703 0.000014801 -0.000003601 4 1 -0.000009616 0.000025770 0.000007954 5 6 -0.000029952 -0.000051053 0.000010438 6 1 -0.000005214 -0.000022744 0.000003730 7 1 0.000021932 -0.000015522 -0.000004928 8 6 0.000022559 0.000002261 0.000018191 9 1 0.000005123 -0.000001948 -0.000000650 10 6 0.000029179 -0.000051188 -0.000010997 11 1 -0.000020952 -0.000015542 0.000005057 12 1 0.000004427 -0.000023203 -0.000003428 13 6 0.000037998 0.000048428 -0.000009263 14 1 0.000008455 0.000026242 -0.000007665 15 1 -0.000016516 0.000014727 0.000003632 16 6 -0.000022240 0.000002565 -0.000017320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051188 RMS 0.000021386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071619 RMS 0.000020609 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04927 0.00769 0.01174 0.02135 0.02401 Eigenvalues --- 0.02499 0.03557 0.04529 0.05155 0.06037 Eigenvalues --- 0.06167 0.06230 0.07046 0.07105 0.07316 Eigenvalues --- 0.07738 0.07992 0.08000 0.08348 0.08549 Eigenvalues --- 0.09248 0.10269 0.11517 0.14752 0.15111 Eigenvalues --- 0.16401 0.16975 0.22075 0.36484 0.36493 Eigenvalues --- 0.36697 0.36698 0.36699 0.36758 0.36864 Eigenvalues --- 0.36865 0.36867 0.36888 0.44376 0.47935 Eigenvalues --- 0.48863 0.49773 Eigenvectors required to have negative eigenvalues: R9 R5 A6 A24 A12 1 -0.62551 0.61050 -0.11134 -0.11131 0.11064 A18 R4 R16 R13 R8 1 0.11063 -0.09039 -0.09037 0.08992 0.08992 RFO step: Lambda0=2.044042217D-09 Lambda=-3.39147908D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040625 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R3 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R4 2.62541 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R5 3.81861 -0.00003 0.00000 -0.00029 -0.00029 3.81832 R6 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R9 3.81863 -0.00001 0.00000 -0.00046 -0.00046 3.81817 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R12 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R13 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R14 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.62541 -0.00007 0.00000 -0.00017 -0.00017 2.62523 A1 1.98643 0.00001 0.00000 0.00015 0.00015 1.98658 A2 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A3 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A4 2.07501 0.00001 0.00000 -0.00011 -0.00011 2.07490 A5 1.68319 -0.00002 0.00000 -0.00014 -0.00014 1.68305 A6 1.77756 0.00001 0.00000 0.00001 0.00001 1.77756 A7 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A8 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A9 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A10 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07702 A11 1.75494 0.00002 0.00000 0.00033 0.00033 1.75527 A12 1.77752 0.00001 0.00000 -0.00002 -0.00002 1.77749 A13 2.06261 0.00001 0.00000 0.00025 0.00025 2.06287 A14 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A15 2.10362 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A16 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A17 1.68312 -0.00001 0.00000 -0.00001 -0.00001 1.68310 A18 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A19 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A20 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A21 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A22 1.68316 -0.00001 0.00000 -0.00012 -0.00012 1.68304 A23 1.75505 0.00001 0.00000 0.00026 0.00026 1.75531 A24 1.77757 0.00001 0.00000 0.00000 0.00000 1.77756 A25 1.98643 0.00001 0.00000 0.00015 0.00015 1.98658 A26 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A27 2.07704 -0.00002 0.00000 -0.00011 -0.00011 2.07694 A28 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A29 2.06261 0.00001 0.00000 0.00025 0.00025 2.06287 A30 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 D1 -0.31507 -0.00001 0.00000 -0.00033 -0.00033 -0.31540 D2 -3.10223 -0.00001 0.00000 -0.00047 -0.00047 -3.10270 D3 -2.87082 0.00000 0.00000 -0.00024 -0.00024 -2.87106 D4 0.62521 0.00000 0.00000 -0.00038 -0.00038 0.62482 D5 1.59237 0.00001 0.00000 -0.00003 -0.00003 1.59234 D6 -1.19479 0.00001 0.00000 -0.00018 -0.00018 -1.19497 D7 0.98566 0.00001 0.00000 0.00058 0.00058 0.98623 D8 -1.03447 -0.00001 0.00000 0.00039 0.00039 -1.03407 D9 3.10383 0.00001 0.00000 0.00041 0.00041 3.10424 D10 3.00578 0.00002 0.00000 0.00076 0.00076 3.00654 D11 0.98566 0.00001 0.00000 0.00057 0.00057 0.98623 D12 -1.15923 0.00002 0.00000 0.00059 0.00059 -1.15864 D13 -1.15923 0.00002 0.00000 0.00060 0.00060 -1.15864 D14 3.10383 0.00001 0.00000 0.00041 0.00041 3.10424 D15 0.95894 0.00003 0.00000 0.00043 0.00043 0.95937 D16 2.87098 0.00000 0.00000 0.00029 0.00029 2.87127 D17 -0.62505 -0.00001 0.00000 0.00043 0.00043 -0.62462 D18 0.31504 0.00001 0.00000 0.00053 0.00053 0.31556 D19 3.10220 0.00001 0.00000 0.00067 0.00067 3.10287 D20 -1.59230 -0.00001 0.00000 0.00018 0.00018 -1.59212 D21 1.19487 -0.00001 0.00000 0.00032 0.00032 1.19518 D22 -0.98586 -0.00001 0.00000 -0.00094 -0.00094 -0.98680 D23 -3.00600 -0.00002 0.00000 -0.00112 -0.00112 -3.00712 D24 1.15903 -0.00002 0.00000 -0.00091 -0.00091 1.15812 D25 1.03427 0.00001 0.00000 -0.00076 -0.00076 1.03351 D26 -0.98586 -0.00001 0.00000 -0.00094 -0.00094 -0.98680 D27 -3.10402 -0.00001 0.00000 -0.00073 -0.00073 -3.10475 D28 -3.10402 -0.00001 0.00000 -0.00073 -0.00073 -3.10475 D29 1.15903 -0.00002 0.00000 -0.00091 -0.00091 1.15812 D30 -0.95913 -0.00003 0.00000 -0.00071 -0.00071 -0.95984 D31 -1.59235 -0.00001 0.00000 0.00023 0.00023 -1.59212 D32 1.19484 -0.00001 0.00000 0.00034 0.00034 1.19518 D33 0.31502 0.00001 0.00000 0.00056 0.00056 0.31557 D34 3.10220 0.00001 0.00000 0.00067 0.00067 3.10287 D35 2.87095 0.00000 0.00000 0.00033 0.00033 2.87127 D36 -0.62506 -0.00001 0.00000 0.00044 0.00044 -0.62461 D37 1.59242 0.00000 0.00000 -0.00008 -0.00008 1.59234 D38 -1.19476 0.00001 0.00000 -0.00020 -0.00020 -1.19496 D39 -2.87080 0.00000 0.00000 -0.00027 -0.00027 -2.87106 D40 0.62521 0.00000 0.00000 -0.00039 -0.00039 0.62482 D41 -0.31505 -0.00001 0.00000 -0.00035 -0.00035 -0.31540 D42 -3.10223 -0.00001 0.00000 -0.00047 -0.00047 -3.10270 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001613 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-1.685567D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0759 -DE/DX = 0.0 ! ! R2 R(2,3) 1.076 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(2,8) 1.3893 -DE/DX = -0.0001 ! ! R5 R(2,13) 2.0207 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3893 -DE/DX = -0.0001 ! ! R9 R(5,10) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,16) 1.0759 -DE/DX = 0.0 ! ! R11 R(10,11) 1.076 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R13 R(10,16) 1.3893 -DE/DX = -0.0001 ! ! R14 R(13,14) 1.0743 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.3893 -DE/DX = -0.0001 ! ! A1 A(3,2,4) 113.8143 -DE/DX = 0.0 ! ! A2 A(3,2,8) 119.0063 -DE/DX = 0.0 ! ! A3 A(3,2,13) 100.5554 -DE/DX = 0.0 ! ! A4 A(4,2,8) 118.8896 -DE/DX = 0.0 ! ! A5 A(4,2,13) 96.4396 -DE/DX = 0.0 ! ! A6 A(8,2,13) 101.8465 -DE/DX = 0.0 ! ! A7 A(6,5,7) 113.8165 -DE/DX = 0.0 ! ! A8 A(6,5,8) 118.8903 -DE/DX = 0.0 ! ! A9 A(6,5,10) 96.4367 -DE/DX = 0.0 ! ! A10 A(7,5,8) 119.0087 -DE/DX = 0.0 ! ! A11 A(7,5,10) 100.5509 -DE/DX = 0.0 ! ! A12 A(8,5,10) 101.8441 -DE/DX = 0.0 ! ! A13 A(1,8,2) 118.179 -DE/DX = 0.0 ! ! A14 A(1,8,5) 118.1777 -DE/DX = 0.0 ! ! A15 A(2,8,5) 120.5288 -DE/DX = 0.0 ! ! A16 A(5,10,11) 100.5521 -DE/DX = 0.0 ! ! A17 A(5,10,12) 96.4354 -DE/DX = 0.0 ! ! A18 A(5,10,16) 101.8447 -DE/DX = 0.0 ! ! A19 A(11,10,12) 113.8163 -DE/DX = 0.0 ! ! A20 A(11,10,16) 119.0083 -DE/DX = 0.0 ! ! A21 A(12,10,16) 118.8907 -DE/DX = 0.0 ! ! A22 A(2,13,14) 96.4381 -DE/DX = 0.0 ! ! A23 A(2,13,15) 100.5567 -DE/DX = 0.0 ! ! A24 A(2,13,16) 101.847 -DE/DX = 0.0 ! ! A25 A(14,13,15) 113.8141 -DE/DX = 0.0 ! ! A26 A(14,13,16) 118.89 -DE/DX = 0.0 ! ! A27 A(15,13,16) 119.0059 -DE/DX = 0.0 ! ! A28 A(9,16,10) 118.1777 -DE/DX = 0.0 ! ! A29 A(9,16,13) 118.1791 -DE/DX = 0.0 ! ! A30 A(10,16,13) 120.5292 -DE/DX = 0.0 ! ! D1 D(3,2,8,1) -18.052 -DE/DX = 0.0 ! ! D2 D(3,2,8,5) -177.7444 -DE/DX = 0.0 ! ! D3 D(4,2,8,1) -164.4859 -DE/DX = 0.0 ! ! D4 D(4,2,8,5) 35.8217 -DE/DX = 0.0 ! ! D5 D(13,2,8,1) 91.2361 -DE/DX = 0.0 ! ! D6 D(13,2,8,5) -68.4563 -DE/DX = 0.0 ! ! D7 D(3,2,13,14) 56.4739 -DE/DX = 0.0 ! ! D8 D(3,2,13,15) -59.2706 -DE/DX = 0.0 ! ! D9 D(3,2,13,16) 177.8362 -DE/DX = 0.0 ! ! D10 D(4,2,13,14) 172.2187 -DE/DX = 0.0 ! ! D11 D(4,2,13,15) 56.4742 -DE/DX = 0.0 ! ! D12 D(4,2,13,16) -66.4191 -DE/DX = 0.0 ! ! D13 D(8,2,13,14) -66.4192 -DE/DX = 0.0 ! ! D14 D(8,2,13,15) 177.8363 -DE/DX = 0.0 ! ! D15 D(8,2,13,16) 54.9431 -DE/DX = 0.0 ! ! D16 D(6,5,8,1) 164.4948 -DE/DX = 0.0 ! ! D17 D(6,5,8,2) -35.8126 -DE/DX = 0.0 ! ! D18 D(7,5,8,1) 18.0503 -DE/DX = 0.0 ! ! D19 D(7,5,8,2) 177.7429 -DE/DX = 0.0 ! ! D20 D(10,5,8,1) -91.2318 -DE/DX = 0.0 ! ! D21 D(10,5,8,2) 68.4608 -DE/DX = 0.0 ! ! D22 D(6,5,10,11) -56.4859 -DE/DX = 0.0 ! ! D23 D(6,5,10,12) -172.231 -DE/DX = 0.0 ! ! D24 D(6,5,10,16) 66.4074 -DE/DX = 0.0 ! ! D25 D(7,5,10,11) 59.2594 -DE/DX = 0.0 ! ! D26 D(7,5,10,12) -56.4857 -DE/DX = 0.0 ! ! D27 D(7,5,10,16) -177.8472 -DE/DX = 0.0 ! ! D28 D(8,5,10,11) -177.8473 -DE/DX = 0.0 ! ! D29 D(8,5,10,12) 66.4076 -DE/DX = 0.0 ! ! D30 D(8,5,10,16) -54.954 -DE/DX = 0.0 ! ! D31 D(5,10,16,9) -91.2347 -DE/DX = 0.0 ! ! D32 D(5,10,16,13) 68.4593 -DE/DX = 0.0 ! ! D33 D(11,10,16,9) 18.049 -DE/DX = 0.0 ! ! D34 D(11,10,16,13) 177.743 -DE/DX = 0.0 ! ! D35 D(12,10,16,9) 164.493 -DE/DX = 0.0 ! ! D36 D(12,10,16,13) -35.813 -DE/DX = 0.0 ! ! D37 D(2,13,16,9) 91.2389 -DE/DX = 0.0 ! ! D38 D(2,13,16,10) -68.4548 -DE/DX = 0.0 ! ! D39 D(14,13,16,9) -164.4845 -DE/DX = 0.0 ! ! D40 D(14,13,16,10) 35.8219 -DE/DX = 0.0 ! ! D41 D(15,13,16,9) -18.051 -DE/DX = 0.0 ! ! D42 D(15,13,16,10) -177.7447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.776143 0.000610 1.318170 2 6 0 0.982858 -1.206091 -0.235502 3 1 0 1.296738 -2.125419 0.227202 4 1 0 0.851745 -1.278575 -1.299256 5 6 0 0.982163 1.206625 -0.235637 6 1 0 0.850863 1.278877 -1.299376 7 1 0 1.295466 2.126212 0.226941 8 6 0 1.406104 0.000431 0.307948 9 1 0 -1.776203 -0.000443 -1.318082 10 6 0 -0.982842 1.206084 0.235644 11 1 0 -1.296683 2.125470 -0.226971 12 1 0 -0.851559 1.278465 1.299376 13 6 0 -0.982178 -1.206637 0.235607 14 1 0 -0.850997 -1.279015 1.299359 15 1 0 -1.295564 -2.126155 -0.227058 16 6 0 -1.406117 -0.000374 -0.307877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121161 0.000000 3 H 2.437220 1.076002 0.000000 4 H 3.056427 1.074252 1.801454 0.000000 5 C 2.121130 2.412716 3.378712 2.706384 0.000000 6 H 3.056413 2.706348 3.757456 2.557452 1.074245 7 H 2.437214 3.378730 4.251631 3.757491 1.076000 8 C 1.075862 1.389305 2.130192 2.127504 1.389286 9 H 4.423685 3.199684 4.043067 2.922343 3.199575 10 C 3.199536 3.147148 4.036765 3.448936 2.020730 11 H 4.042864 4.036790 5.000216 4.165700 2.457130 12 H 2.922000 3.448761 4.165473 4.024002 2.392480 13 C 3.199645 2.020720 2.457171 2.392541 3.147148 14 H 2.922269 2.392517 2.545326 3.106787 3.448926 15 H 4.043048 2.457192 2.631802 2.545375 4.036773 16 C 3.573627 2.676974 3.479591 2.777512 2.676928 6 7 8 9 10 6 H 0.000000 7 H 1.801470 0.000000 8 C 2.127489 2.130199 0.000000 9 H 2.922069 4.042884 3.573661 0.000000 10 C 2.392501 2.457112 2.676919 2.121131 0.000000 11 H 2.545334 2.631591 3.479509 2.437205 1.076001 12 H 3.106728 2.545292 2.777291 3.056413 1.074244 13 C 3.448767 4.036783 2.676964 2.121162 2.412721 14 H 4.023998 4.165687 2.777477 3.056428 2.706398 15 H 4.165484 5.000217 3.479598 2.437211 3.378714 16 C 2.777321 3.479504 2.878859 1.075861 1.389287 11 12 13 14 15 11 H 0.000000 12 H 1.801468 0.000000 13 C 3.378731 2.706363 0.000000 14 H 3.757504 2.557480 1.074252 0.000000 15 H 4.251625 3.757470 1.076003 1.801453 0.000000 16 C 2.130196 2.127493 1.389305 2.127508 2.130187 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.804105 -0.000078 1.279606 2 6 0 -0.977224 1.206368 -0.256649 3 1 0 -1.300731 2.125794 0.199179 4 1 0 -0.823226 1.278794 -1.317336 5 6 0 -0.977205 -1.206348 -0.256735 6 1 0 -0.823061 -1.278659 -1.317401 7 1 0 -1.300651 -2.125837 0.199006 8 6 0 -1.412409 -0.000023 0.277582 9 1 0 1.804159 -0.000077 -1.279578 10 6 0 0.977201 -1.206350 0.256730 11 1 0 1.300667 -2.125833 -0.199010 12 1 0 0.823033 -1.278673 1.317391 13 6 0 0.977217 1.206371 0.256644 14 1 0 0.823191 1.278808 1.317325 15 1 0 1.300747 2.125791 -0.199181 16 6 0 1.412416 -0.000022 -0.277572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895898 4.0334976 2.4711754 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468775 -0.042395 -0.002380 0.002274 -0.042400 0.002274 2 C -0.042395 5.372912 0.387630 0.397061 -0.112723 0.000558 3 H -0.002380 0.387630 0.471789 -0.024087 0.003382 -0.000042 4 H 0.002274 0.397061 -0.024087 0.474377 0.000558 0.001851 5 C -0.042400 -0.112723 0.003382 0.000558 5.372958 0.397064 6 H 0.002274 0.000558 -0.000042 0.001851 0.397064 0.474368 7 H -0.002379 0.003382 -0.000062 -0.000042 0.387631 -0.024084 8 C 0.407692 0.438471 -0.044487 -0.049698 0.438494 -0.049699 9 H 0.000004 0.000219 -0.000016 0.000397 0.000218 0.000397 10 C 0.000218 -0.018448 0.000187 0.000460 0.093312 -0.020979 11 H -0.000016 0.000187 0.000000 -0.000011 -0.010548 -0.000563 12 H 0.000397 0.000460 -0.000011 -0.000005 -0.020980 0.000958 13 C 0.000219 0.093364 -0.010549 -0.020977 -0.018448 0.000460 14 H 0.000397 -0.020979 -0.000563 0.000957 0.000460 -0.000005 15 H -0.000016 -0.010548 -0.000291 -0.000563 0.000187 -0.000011 16 C 0.000010 -0.055771 0.001084 -0.006374 -0.055776 -0.006377 7 8 9 10 11 12 1 H -0.002379 0.407692 0.000004 0.000218 -0.000016 0.000397 2 C 0.003382 0.438471 0.000219 -0.018448 0.000187 0.000460 3 H -0.000062 -0.044487 -0.000016 0.000187 0.000000 -0.000011 4 H -0.000042 -0.049698 0.000397 0.000460 -0.000011 -0.000005 5 C 0.387631 0.438494 0.000218 0.093312 -0.010548 -0.020980 6 H -0.024084 -0.049699 0.000397 -0.020979 -0.000563 0.000958 7 H 0.471775 -0.044484 -0.000016 -0.010550 -0.000292 -0.000563 8 C -0.044484 5.303587 0.000010 -0.055778 0.001084 -0.006378 9 H -0.000016 0.000010 0.468773 -0.042400 -0.002379 0.002274 10 C -0.010550 -0.055778 -0.042400 5.372958 0.387631 0.397064 11 H -0.000292 0.001084 -0.002379 0.387631 0.471777 -0.024084 12 H -0.000563 -0.006378 0.002274 0.397064 -0.024084 0.474369 13 C 0.000187 -0.055773 -0.042395 -0.112721 0.003382 0.000559 14 H -0.000011 -0.006375 0.002274 0.000558 -0.000042 0.001850 15 H 0.000000 0.001084 -0.002380 0.003382 -0.000062 -0.000042 16 C 0.001084 -0.052703 0.407693 0.438494 -0.044485 -0.049698 13 14 15 16 1 H 0.000219 0.000397 -0.000016 0.000010 2 C 0.093364 -0.020979 -0.010548 -0.055771 3 H -0.010549 -0.000563 -0.000291 0.001084 4 H -0.020977 0.000957 -0.000563 -0.006374 5 C -0.018448 0.000460 0.000187 -0.055776 6 H 0.000460 -0.000005 -0.000011 -0.006377 7 H 0.000187 -0.000011 0.000000 0.001084 8 C -0.055773 -0.006375 0.001084 -0.052703 9 H -0.042395 0.002274 -0.002380 0.407693 10 C -0.112721 0.000558 0.003382 0.438494 11 H 0.003382 -0.000042 -0.000062 -0.044485 12 H 0.000559 0.001850 -0.000042 -0.049698 13 C 5.372912 0.397061 0.387630 0.438470 14 H 0.397061 0.474378 -0.024087 -0.049698 15 H 0.387630 -0.024087 0.471790 -0.044487 16 C 0.438470 -0.049698 -0.044487 5.303582 Mulliken charges: 1 1 H 0.207326 2 C -0.433381 3 H 0.218415 4 H 0.223823 5 C -0.433387 6 H 0.223830 7 H 0.218423 8 C -0.225048 9 H 0.207328 10 C -0.433389 11 H 0.218422 12 H 0.223830 13 C -0.433382 14 H 0.223824 15 H 0.218413 16 C -0.225048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.008857 5 C 0.008866 8 C -0.017721 10 C 0.008863 13 C 0.008855 16 C -0.017720 Electronic spatial extent (au): = 569.9644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8761 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0015 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0006 XXZ= -0.0004 XZZ= -0.0001 YZZ= 0.0002 YYZ= 0.0001 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6953 YYYY= -308.3050 ZZZZ= -86.4891 XXXY= 0.0000 XXXZ= -13.2316 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5103 XXZZ= -73.4663 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317453822378D+02 E-N=-1.001830760456D+03 KE= 2.312257317308D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RHF|3-21G|C6H10|PEW11|19-Mar-2014|0 ||# opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity||chairTS_ OPT_3-21_frozen_coordinate (part2)||0,1|H,1.7761426923,0.0006104769,1. 318170376|C,0.9828575675,-1.2060905366,-0.235501701|H,1.2967379236,-2. 1254186737,0.2272024229|H,0.8517452143,-1.2785749724,-1.2992557477|C,0 .982162533,1.2066254332,-0.2356369067|H,0.8508626998,1.2788772755,-1.2 993763785|H,1.2954658365,2.1262119138,0.2269409597|C,1.406103976,0.000 4306546,0.3079476892|H,-1.7762030011,-0.0004432343,-1.3180820657|C,-0. 9828422278,1.206084374,0.2356439443|H,-1.2966829041,2.1254697616,-0.22 69711476|H,-0.8515594165,1.2784652534,1.2993762976|C,-0.9821783531,-1. 2066369237,0.2356065818|H,-0.8509966191,-1.2790150743,1.2993589269|H,- 1.2955636559,-2.126154854,-0.2270575931|C,-1.4061171854,-0.000373894,- 0.307877298||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=4 .702e-009|RMSF=2.139e-005|Dipole=-0.0000042,0.0000679,-0.0000022|Quadr upole=-4.0868766,2.4723559,1.6145207,-0.0018162,1.3836044,0.0003703|PG =C01 [X(C6H10)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 16:27:02 2014.